Diff of the two buildlogs: -- --- b1/build.log 2025-08-05 17:34:19.945869263 +0000 +++ b2/build.log 2025-08-05 18:44:57.451346627 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Sep 7 10:50:41 -12 2026 -I: pbuilder-time-stamp: 1788821441 +I: Current time: Wed Aug 6 07:34:30 +14 2025 +I: pbuilder-time-stamp: 1754415270 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -34,52 +34,84 @@ dpkg-source: info: applying script-shebang-line.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/2915298/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/2528500/tmp/hooks/D01_modify_environment starting +debug: Running on ionos1-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Aug 5 17:34 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/2528500/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/2528500/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=40 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='0ee1c962eab745d2825260eeeb5c8663' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='2915298' - PS1='# ' - PS2='> ' + INVOCATION_ID=e4f1435ab8e746cc9e2bf05a64d28ec2 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=2528500 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.h0ELt3En/pbuilderrc_nh4E --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.h0ELt3En/b1 --logfile b1/build.log gromacs_2025.2-1.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://213.165.73.152:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.h0ELt3En/pbuilderrc_QDFP --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.h0ELt3En/b2 --logfile b2/build.log gromacs_2025.2-1.dsc' + SUDO_GID=110 + SUDO_UID=105 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos5-amd64 6.12.33+deb12-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.33-1~bpo12+1 (2025-07-09) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-37-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.140-1 (2025-05-22) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 12 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2915298/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 12 19:25 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/2528500/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -535,7 +567,7 @@ Get: 338 http://deb.debian.org/debian trixie/main amd64 texlive-latex-recommended all 2024.20250309-1 [8745 kB] Get: 339 http://deb.debian.org/debian trixie/main amd64 texlive-pictures all 2024.20250309-1 [17.0 MB] Get: 340 http://deb.debian.org/debian trixie/main amd64 texlive-latex-extra all 2024.20250309-2 [25.2 MB] -Fetched 397 MB in 10s (40.5 MB/s) +Fetched 397 MB in 6s (65.9 MB/s) Preconfiguring packages ... Selecting previously unselected package libexpat1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19851 files and directories currently installed.) @@ -1631,8 +1663,8 @@ Setting up tzdata (2025b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Mon Sep 7 22:52:41 UTC 2026. -Universal Time is now: Mon Sep 7 22:52:41 UTC 2026. +Local time is now: Tue Aug 5 17:36:29 UTC 2025. +Universal Time is now: Tue Aug 5 17:36:29 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1+b2) ... @@ -1958,7 +1990,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2025.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2025.2-1_source.changes +I: user script /srv/workspace/pbuilder/2528500/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/2528500/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2025.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2025.2-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2025.2-1 dpkg-buildpackage: info: source distribution unstable @@ -2168,7 +2204,7 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (14.1s) +-- Configuring done (19.0s) -- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ @@ -2367,8 +2403,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (14.0s) --- Generating done (0.8s) +-- Configuring done (21.9s) +-- Generating done (0.9s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2590,8 +2626,8 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (17.1s) --- Generating done (0.9s) +-- Configuring done (44.2s) +-- Generating done (1.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -2803,12 +2839,12 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (18.5s) +-- Configuring done (30.2s) -- Generating done (1.3s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/mpi-dp touch configure-stamp dh_testdir -/usr/bin/make -j42 -C build/basic +/usr/bin/make -j40 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/basic//CMakeFiles/progress.marks @@ -2818,33 +2854,33 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" @@ -2852,159 +2888,159 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd 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-I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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/usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/list.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_rotations.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_torchann.cpp -[ 0%] Built target lmfit_objlib +[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_volmaps.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/type.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/scan.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/numa_malloc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/once.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp -[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp @@ -3023,7 +3059,6 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/output.cpp @@ -3032,12 +3067,15 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 0%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 4%] Built target thread_mpi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 6%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 6%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -3046,23 +3084,23 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp @@ -3084,8 +3122,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 8%] Built target options -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 12%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 12%] Built target taskassignment @@ -3927,50 +3963,50 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2025.2/share/template/template.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tpr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/transformations.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/conversions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/setup.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 95%] Built target gmx @@ -3995,13 +4031,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/basic/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -4013,7 +4049,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -j42 -C build/basic-dp +/usr/bin/make -j40 -C build/basic-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/basic-dp//CMakeFiles/progress.marks @@ -4023,33 +4059,33 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" @@ -4058,139 +4094,141 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF 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&& /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/energyterm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 2%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_alchlambda.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_angles.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_apath.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_coordnums.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 2%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/numa_malloc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_distances.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_protein.cpp @@ -4198,15 +4236,13 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_volmaps.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target energyanalysis +[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 2%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp @@ -4218,12 +4254,14 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript_commands_bias.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 6%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 6%] Built target thread_mpi +[ 6%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 6%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend @@ -4239,8 +4277,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 6%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 8%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 8%] Built target options @@ -4253,23 +4289,23 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/constraintelement.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp @@ -5123,47 +5159,47 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particletype.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/simulationstate.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topologyhelpers.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topology.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tpr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/virials.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/conversions.cpp @@ -5190,24 +5226,24 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [100%] Built target argon-forces-integration +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -j42 -C build/basic tests +/usr/bin/make -j40 -C build/basic tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -5220,26 +5256,26 @@ /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs 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src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +[ 0%] Built target release-version-info +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. 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'/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target mdrun_objlib -[ 0%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target lmfit_objlib +[ 0%] Built target scanner +[ 0%] Built target mdrun_objlib +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target energyanalysis [ 0%] Built target linearalgebra -[ 1%] Built target energyanalysis -[ 1%] Built target tng_io_obj /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 1%] Built target options -[ 1%] Built target release-version-info [ 3%] Built target thread_mpi +[ 3%] Built target options +[ 3%] Built target tng_io_obj +[ 6%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 5%] Built target pulling +[ 7%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 7%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 7%] Built target taskassignment -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 7%] Built target taskassignment [ 8%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -5365,17 +5401,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 60%] Built target gmxapi [ 61%] Built target nblib +[ 61%] Built target gmxapi /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -5383,17 +5419,17 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 61%] Built target argon-forces-integration [ 61%] Built target methane-water-integration +[ 61%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5457,9 +5493,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend @@ -5480,97 +5516,78 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend +/usr/bin/make -f 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'/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend +/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests 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/build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests 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-/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend -/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic 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+/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -5578,562 +5595,349 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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+/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests/electricfield.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/bonded.cpp -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/exclusions.cpp -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/pairlist.cpp +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmebsplinetest.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/abstractoptionstorage.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem 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&& /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/abstractoptionstorage.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/terminationhelper.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 62%] Built target utility-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/hardwaretopology.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 62%] Built target nbnxm-gpu-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -MF CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o.d -o CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/observablesreducer.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 62%] Built target utility-mpi-test +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target restraintpotential-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 64%] Built target plumed_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/mp11.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_buffer.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/boxmatrix.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 64%] Built target onlinehelp-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/trajectorycomparison.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/boxmatrix.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 64%] Built target mdrunutility-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp -[ 64%] Built target compat-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/entropy.cpp +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target domdec-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem 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src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/threefry.cpp -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target nblib_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target fft-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_math.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm 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/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_floatingpoint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biassharing.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 66%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/friction_metric.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd 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-DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/matrix.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 66%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/multidimarray.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/neldermead.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/paddedvector.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 66%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 64%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp +[ 64%] Built target timing-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/seed.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 66%] Built target testutils-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/arrayref.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 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-/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 67%] Built target awh-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/template_mp.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/simulationsignal.cpp +[ 65%] Built target compat-test +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" +[ 65%] Built target taskassignment-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroups.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/pbcenums.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 69%] Built target gmxpreprocess-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/expfit.cpp +[ 65%] Built target fft-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -6141,50 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c 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nblib_test_infrastructure /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/wholemoleculetransform.cpp /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_math.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/energyterm.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 73%] Built target topology-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/legacyenergy.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 74%] Built target simd-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +[ 65%] Built target pull-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -6192,23 +5992,76 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 65%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp +/usr/bin/c++ -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 65%] Built target table-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" 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../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 65%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/helpwriting.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 75%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/termination.cpp -[ 76%] Built target mdtypes-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +[ 67%] Built target nbnxm-test /usr/bin/make -f 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multiple_time_stepping.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 76%] Built target tool-test-with-leaks -cd 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 80%] Built target mdlib-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/settimestep.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 67%] Built target energyanalysis-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -6336,16 +6156,16 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/testmodule.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 80%] Built target pdb2gmx2-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/dofit.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 82%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 67%] Built target colvars_applied_forces-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 69%] Built target pdb2gmx3-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/optionsassigner.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/trajectory_writing.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/repeatingsection.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 83%] Built target mdrun-output-test +[ 69%] Built target tool-test-with-leaks /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/trjconv.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_memory.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 69%] Built target pdb2gmx2-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/exponentialmovingaverage.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/normalmodes.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_vector_operations.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 69%] Built target gmxana-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 83%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/interactiveMD.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filemd5.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp +[ 69%] Built target hardware-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/nbsearch.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 70%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/timeunitmanager.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmetestcommon.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/exactcontinuation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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+cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 71%] Built target analysisdata-test-shared +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevin.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp +[ 71%] Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 71%] Built target listed_forces-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/initialconstraints.cpp +[ 73%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulator.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/simd-test.dir/link.d "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 74%] Built target simd-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/termination.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build +[ 74%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 74%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestdata.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/register.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcserializer.cpp +[ 74%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/readir.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" +[ 75%] Built target ewald-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymap.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 75%] Built target mdrun-multisim-replex-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 84%] Built target utility-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/restraint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/booltype.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/topdirs.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestrunners.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 84%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +[ 75%] Built target tool-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests 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../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrog.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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"CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/requirements.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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'/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/integrator.cpp -[ 84%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" 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--verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/tpr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask32.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/tngio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask64.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 84%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfittingforce.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 76%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic 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"CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp -[ 85%] Built target fileio-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 85%] Built target analysisdata-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/invertmatrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +[ 76%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -6594,245 +6567,292 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/setup.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 85%] Built target minimize-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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--verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 76%] Built target mdrun-coordination-basic-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" +[ 78%] Built target workflow-details-test +/usr/bin/make -f 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directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/setbothtime.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 79%] Built target options-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend -[ 88%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -[ 88%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineparser.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/typetests.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 80%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +[ 82%] Built target awh-test +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/molecules.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 88%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 88%] Built target mdrun-non-integrator-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/calculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 88%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/conversions.cpp -[ 89%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbnxmsetup.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpformat.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/parrinellorahman.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" 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CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -[ 89%] Built target mdrun-coordination-basic-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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'/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpwritercontext.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/analysisdata.cpp +/usr/bin/c++ -g -O2 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/matrix.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/angle.cpp +[ 83%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/conversions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestdata.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/arraydata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +[ 83%] Built target nblib-util-test +[ 84%] Built target nblib-tpr-test cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbnxmsetup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/topology.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 89%] Built target mdrun-rotation-test cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 84%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpwritercontext.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/paddedvector.cpp +[ 84%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target nblib-integrator-test +[ 84%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp -[ 89%] Built target mdrun-simulator-comparison-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target mdrunutility-mpi-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target coordinateio-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/simulationsignal.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 87%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineparser.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 88%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreetransform.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/listoflists.cpp cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/toputils.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 91%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 93%] Built target math-test -[ 93%] Built target onlinehelp-test -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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"CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 93%] Built target plumed_md-test +[ 89%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/path.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 94%] Built target mdrun-fep-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/mdgpugraph.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -[ 96%] Built target mdrun-multisim-replex-equivalence-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 89%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 97%] Built target mdrun-pull-test -[ 97%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +[ 91%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/template_mp.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 97%] Built target analysisdata-test +[ 91%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" "CMakeFiles/mdlib-test.dir/settletestdata.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/shake.cpp.o" "CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o" "CMakeFiles/mdlib-test.dir/updategroups.cpp.o" "CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o" "CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o" "CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o" "CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 93%] Built target mdlib-test cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 98%] Built target nblib-listed-forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 94%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[100%] Built target trajectoryanalysis-test +[ 96%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" 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/build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -6841,7 +6861,23 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[100%] Built target nblib-tests +[ 96%] Built target nblib-tests +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 96%] Built target selection-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" 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../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 97%] Built target trajectoryanalysis-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 98%] Built target utility-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[100%] Built target math-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -6908,7 +6944,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1073694654 +1: Setting the LD random seed to -541786118 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -6933,10 +6969,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.060 0.530 200.0 +1: Time: 0.035 0.018 199.3 1: (ns/day) (hour/ns) -1: Performance: 0.955 25.122 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (847 ms) +1: Performance: 28.855 0.832 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (381 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -6969,7 +7005,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1850216257 +1: Setting the LD random seed to -37880321 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -6994,10 +7030,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.258 1.129 200.0 +1: Time: 0.100 0.050 199.8 1: (ns/day) (hour/ns) -1: Performance: 0.448 53.527 -1: [ OK ] GmxApiTest.RunnerBasicMD (1412 ms) +1: Performance: 10.152 2.364 +1: [ OK ] GmxApiTest.RunnerBasicMD (461 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7034,7 +7070,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -268731556 +1: Setting the LD random seed to -84934810 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7059,9 +7095,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.775 1.387 200.0 +1: Time: 0.056 0.028 199.4 1: (ns/day) (hour/ns) -1: Performance: 2.554 9.396 +1: Performance: 127.078 0.189 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -7080,10 +7116,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.999 0.499 200.0 +1: Time: 0.575 0.288 199.9 1: (ns/day) (hour/ns) -1: Performance: 7.097 3.382 -1: [ OK ] GmxApiTest.RunnerReinitialize (2241 ms) +1: Performance: 12.316 1.949 +1: [ OK ] GmxApiTest.RunnerReinitialize (636 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7116,7 +7152,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -8655533 +1: Setting the LD random seed to -2686978 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7141,9 +7177,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.211 0.105 199.9 +1: Time: 0.049 0.025 199.3 1: (ns/day) (hour/ns) -1: Performance: 4.800 5.000 +1: Performance: 20.410 1.176 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -7183,11 +7219,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.010 0.005 198.8 +1: Time: 0.200 0.100 199.9 1: (ns/day) (hour/ns) -1: Performance: 96.245 0.249 +1: Performance: 5.057 4.746 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (543 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (540 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7222,7 +7258,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 1711242435 +1: Setting the LD random seed to 2007743999 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7247,9 +7283,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.358 1.679 200.0 +1: Time: 0.959 0.480 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.503 47.754 +1: Performance: 1.759 13.642 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -7268,10 +7304,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.514 1.757 200.0 +1: Time: 0.697 0.348 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.192 124.934 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (3747 ms) +1: Performance: 0.969 24.769 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (1274 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7290,7 +7326,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -8651391 +1: Setting the LD random seed to 2146687407 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7311,17 +7347,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (226 ms) +1: [ OK ] GmxApiTest.SystemConstruction (258 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (9019 ms total) +1: [----------] 9 tests from GmxApiTest (3553 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (9042 ms total) +1: [==========] 9 tests from 1 test suite ran. (3666 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 9.06 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 3.68 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7349,7 +7385,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 1608305662 +2: Setting the LD random seed to -1019613443 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7370,7 +7406,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (225 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (251 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7389,7 +7425,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -140515337 +2: Setting the LD random seed to 1874681843 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7410,13 +7446,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (209 ms) -2: [----------] 2 tests from GmxApiTest (435 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (240 ms) +2: [----------] 2 tests from GmxApiTest (491 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (463 ms total) +2: [==========] 2 tests from 1 test suite ran. (570 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.48 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.58 sec test 3 Start 3: NbLibListedForcesTests @@ -7451,8 +7487,8 @@ 3: 3: [----------] 1 test from FourCenter 3: [ RUN ] FourCenter.ListedForcesProperDihedralTest -3: [ OK ] FourCenter.ListedForcesProperDihedralTest (0 ms) -3: [----------] 1 test from FourCenter (0 ms total) +3: [ OK ] FourCenter.ListedForcesProperDihedralTest (1 ms) +3: [----------] 1 test from FourCenter (1 ms total) 3: 3: [----------] 7 tests from ThreeCenter 3: [ RUN ] ThreeCenter.ListedForcesG96AngleTest @@ -7499,8 +7535,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (1 ms) +3: [----------] 1 test from LinearChainDataFixture (1 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -7580,9 +7616,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (18 ms total) +3: [==========] 44 tests from 22 test suites ran. (19 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.06 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7792,7 +7828,7 @@ 7: [----------] Global test environment tear-down 7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.05 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.15 sec test 8 Start 8: NbLibTprTests @@ -7837,7 +7873,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (8 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (65 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -7883,7 +7919,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (5 ms) +8: [ OK ] TprReaderTest.Spc2Reads (7 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -7919,7 +7955,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (6 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -7956,12 +7992,12 @@ 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -8: [----------] 4 tests from TprReaderTest (25 ms total) +8: [----------] 4 tests from TprReaderTest (85 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (46 ms total) +8: [==========] 4 tests from 1 test suite ran. (169 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.06 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.19 sec test 9 Start 9: NbLibIntegrationTests @@ -7974,7 +8010,7 @@ 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (100 ms) +9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect @@ -8011,12 +8047,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (107 ms total) +9: [----------] 20 tests from NBlibTest (5 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (107 ms total) +9: [==========] 20 tests from 1 test suite ran. (5 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.12 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec test 10 Start 10: NbLibIntegratorTests @@ -8044,7 +8080,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (6 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (37 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -8063,7 +8099,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (9 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (39 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -8109,7 +8145,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesVectorData 11: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceData -11: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) +11: [ OK ] ReferenceDataTest.HandlesSequenceData (65 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 11: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 11: [ RUN ] ReferenceDataTest.CheckSequenceArrayRef @@ -8163,16 +8199,16 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (58 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (34 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (122 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (103 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (7 ms total) +11: [----------] 37 tests from ReferenceDataTest (390 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8206,17 +8242,17 @@ 11: [ RUN ] XvgTests.CreateFile 11: [ OK ] XvgTests.CreateFile (0 ms) 11: [ RUN ] XvgTests.CheckMissing -11: [ OK ] XvgTests.CheckMissing (13 ms) +11: [ OK ] XvgTests.CheckMissing (0 ms) 11: [ RUN ] XvgTests.CheckExtra 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (14 ms total) +11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (32 ms total) +11: [==========] 75 tests from 7 test suites ran. (432 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.04 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.45 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8227,11 +8263,11 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (1 ms) +12: [----------] 1 test from MpiSelfTest (1 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (0 ms total) +12: [==========] 1 test from 1 test suite ran. (1 ms total) 12: [ PASSED ] 1 test. 12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 @@ -8897,14 +8933,14 @@ 13: 13: [----------] 4 tests from KeyValueTreeSerializerTest 13: [ RUN ] KeyValueTreeSerializerTest.EmptyTree -13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) +13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (92 ms) 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) +13: [----------] 4 tests from KeyValueTreeSerializerTest (92 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -8921,7 +8957,7 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (0 ms total) +13: [----------] 7 tests from TreeValueTransformTest (1 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -8955,16 +8991,16 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (1 ms) +13: [ OK ] LoggerTest.LogsToFile (54 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams 13: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleFiles -13: [ OK ] LoggerTest.LogsToMultipleFiles (1 ms) +13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (3 ms total) +13: [----------] 7 tests from LoggerTest (55 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9130,7 +9166,7 @@ 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -13: [----------] 10 tests from TextLineWrapperTest (1 ms total) +13: [----------] 10 tests from TextLineWrapperTest (0 ms total) 13: 13: [----------] 1 test from CompileTimeStringJoin 13: [ RUN ] CompileTimeStringJoin.Works @@ -9258,7 +9294,7 @@ 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (1 ms total) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9278,12 +9314,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (11 ms total) +13: [==========] 420 tests from 65 test suites ran. (155 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.03 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.17 sec test 14 Start 14: UtilityMpiUnitTests @@ -9294,13 +9330,13 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (1 ms total) 14: [ PASSED ] 2 tests. 14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec test 15 @@ -9456,7 +9492,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (8 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (10 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9471,10 +9507,10 @@ 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (9 ms total) +15: [==========] 78 tests from 2 test suites ran. (11 ms total) 15: [ PASSED ] 78 tests. 15/92 Test #15: GmxlibTests ............................... Passed 0.03 sec test 16 @@ -9513,7 +9549,7 @@ 16: 16: [----------] 6 tests from CalcvirTest 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox -16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (35 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX @@ -9524,14 +9560,14 @@ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -16: [----------] 6 tests from CalcvirTest (0 ms total) +16: [----------] 6 tests from CalcvirTest (36 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (0 ms) +16: [ OK ] PrEbinTest.HandlesAverages (27 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (0 ms total) +16: [----------] 2 tests from PrEbinTest (27 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -9642,9 +9678,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (8 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (22 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -9673,7 +9709,7 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (35 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -9681,15 +9717,15 @@ 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) @@ -9708,7 +9744,7 @@ 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (16 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9890,7 +9926,7 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 @@ -9900,18 +9936,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (132 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (144 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -10194,7 +10230,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (11 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (12 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -10691,7 +10727,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 @@ -10721,7 +10757,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (78 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 @@ -10760,7 +10796,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (12 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (90 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -10942,7 +10978,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 @@ -11043,7 +11079,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (9 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (12 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -11091,7 +11127,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (136 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 @@ -11326,7 +11362,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (13 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (148 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -11408,9 +11444,9 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (88 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (42 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 @@ -11570,7 +11606,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 @@ -11609,7 +11645,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (8 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (143 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -11641,9 +11677,9 @@ 16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (256 ms total) +16: [==========] 1032 tests from 27 test suites ran. (556 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.34 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.72 sec test 17 Start 17: AwhTest @@ -11673,10 +11709,10 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (0 ms) +17: [ OK ] BiasSharingTest.SharingWorks (1 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (3 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (138 ms) +17: [----------] 2 tests from BiasSharingTest (140 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering @@ -11720,12 +11756,12 @@ 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (17 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -11737,9 +11773,9 @@ 17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (43 ms total) +17: [==========] 27 tests from 10 test suites ran. (179 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.06 sec +17/92 Test #17: AwhTest ................................... Passed 0.19 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11753,7 +11789,7 @@ 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom 18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (0 ms total) +18: [----------] 2 tests from DensityFittingTest (1 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -11797,9 +11833,9 @@ 18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (1 ms total) +18: [==========] 18 tests from 4 test suites ran. (2 ms total) 18: [ PASSED ] 18 tests. -18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.15 sec +18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -11844,7 +11880,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -1967260993 +19: Setting the LD random seed to -318866561 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11857,7 +11893,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11882,7 +11918,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -24649802 +19: Setting the LD random seed to 1589567333 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11895,7 +11931,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (144 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11920,7 +11956,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -17026 +19: Setting the LD random seed to -2057 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11933,7 +11969,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (25 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (4 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -11958,7 +11994,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -1216348201 +19: Setting the LD random seed to -2756651 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11980,7 +12016,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (8 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (84 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -12016,7 +12052,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -1153458194 +19: Setting the LD random seed to -397449 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12040,7 +12076,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (66 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (113 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12064,7 +12100,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to 2127547195 +19: Setting the LD random seed to 2146815487 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12078,8 +12114,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (25 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (132 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (218 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (569 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12113,9 +12149,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (135 ms total) +19: [==========] 21 tests from 5 test suites ran. (572 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.15 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.58 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12131,7 +12167,7 @@ 20: 20: [----------] 6 tests from ColvarsOptionsTest 20: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive -20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) +20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (128 ms) 20: [ RUN ] ColvarsOptionsTest.OutputDefaultValuesWhenActive 20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputValuesWhenActive @@ -12162,7 +12198,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -135805021 +20: Setting the LD random seed to -908896266 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12175,10 +12211,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (138 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (267 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12205,7 +12241,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -134303812 +20: Setting the LD random seed to 1868529215 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12218,7 +12254,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (24 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (188 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12243,7 +12279,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -181534743 +20: Setting the LD random seed to -157168649 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12256,7 +12292,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (176 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12281,7 +12317,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -613023767 +20: Setting the LD random seed to 1606254262 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12294,7 +12330,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (170 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12319,7 +12355,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -574699650 +20: Setting the LD random seed to 803142015 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12332,8 +12368,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (36 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (121 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (657 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12362,7 +12398,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to 635042973 +20: Setting the LD random seed to 934149030 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12375,7 +12411,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (9 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (116 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12400,7 +12436,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -264449 +20: Setting the LD random seed to 2139094967 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12413,7 +12449,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (9 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (150 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12438,7 +12474,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -102021393 +20: Setting the LD random seed to -289425746 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12451,7 +12487,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (14 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (223 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12476,7 +12512,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -36257857 +20: Setting the LD random seed to -623116309 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12498,13 +12534,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (24 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (58 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (159 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (650 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (100 ms total) +20: [==========] 16 tests from 4 test suites ran. (1576 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.11 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 1.59 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -12654,7 +12690,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to 2141179897 +21: Setting the LD random seed to -1103636881 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -12667,7 +12703,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -755106209 +21: Setting the LD random seed to -152076810 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -12687,7 +12723,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1099539052 +21: Setting the LD random seed to -605028617 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12707,7 +12743,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -251941025 +21: Setting the LD random seed to 1467624429 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12725,7 +12761,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2146402301 +21: Setting the LD random seed to 1035722235 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12737,7 +12773,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -209848756 +21: Setting the LD random seed to -1745880177 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -12762,13 +12798,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (407 ms) -21: [----------] 8 tests from PlumedOptionsTest (408 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (650 ms) +21: [----------] 8 tests from PlumedOptionsTest (651 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (408 ms total) +21: [==========] 8 tests from 1 test suite ran. (651 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.42 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.71 sec test 22 Start 22: PlumedMDTests @@ -12789,12 +12825,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (25 ms total) +22: [==========] 2 tests from 1 test suite ran. (67 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.09 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -12848,7 +12884,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to 2063269375 +23: Setting the LD random seed to -542114636 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12861,7 +12897,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (11 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -12886,7 +12922,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -839680129 +23: Setting the LD random seed to -1052683 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12899,7 +12935,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (137 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (111 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -12924,7 +12960,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -105914369 +23: Setting the LD random seed to -17827779 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -12946,7 +12982,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (39 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (42 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -12982,7 +13018,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -38097545 +23: Setting the LD random seed to -25428036 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13006,8 +13042,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (34 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (215 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (31 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (197 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -13015,9 +13051,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (216 ms total) +23: [==========] 12 tests from 4 test suites ran. (198 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.25 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.28 sec test 24 Start 24: AppliedForcesUnitTest @@ -13038,7 +13074,7 @@ 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 1 test suite ran. (0 ms total) 24: [ PASSED ] 3 tests. -24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.01 sec +24/92 Test #24: AppliedForcesUnitTest ..................... Passed 0.05 sec test 25 Start 25: ListedForcesTest @@ -13049,7 +13085,7 @@ 25: [----------] Global test environment set-up. 25: [----------] 24 tests from Bond/ListedForcesTest 25: [ RUN ] Bond/ListedForcesTest.Ifunc/0 -25: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) +25: [ OK ] Bond/ListedForcesTest.Ifunc/0 (81 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/1 25: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/2 @@ -13096,7 +13132,7 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (5 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (86 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -13204,7 +13240,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -13270,7 +13306,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -13315,7 +13351,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -13336,12 +13372,12 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (23 ms total) +25: [==========] 132 tests from 9 test suites ran. (106 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.04 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.12 sec test 26 Start 26: NbnxmTests @@ -13431,7 +13467,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (17 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone @@ -13623,7 +13659,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (7 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -13637,11 +13673,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom @@ -13671,7 +13707,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -13679,11 +13715,11 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (65 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch @@ -13911,7 +13947,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -13983,7 +14019,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (120 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom @@ -14522,10 +14558,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (384 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (576 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (384 ms total) +26: [==========] 383 tests from 4 test suites ran. (576 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -14726,7 +14762,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.41 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.66 sec test 27 Start 27: NbnxmGpuTests @@ -14736,7 +14772,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.04 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.08 sec test 28 Start 28: CommandLineUnitTests @@ -14747,12 +14783,12 @@ 28: [----------] Global test environment set-up. 28: [----------] 3 tests from CommandLineHelpModuleTest 28: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) +28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (80 ms) 28: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) +28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (38 ms) +28: [----------] 3 tests from CommandLineHelpModuleTest (119 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -14882,15 +14918,15 @@ 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (21 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (22 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (23 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (24 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (28 ms total) +28: [==========] 60 tests from 7 test suites ran. (147 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.04 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.16 sec test 29 Start 29: DomDecTests @@ -14937,19 +14973,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -30: [----------] 4 tests from HaloExchangeTest (1 ms total) +30: [----------] 4 tests from HaloExchangeTest (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (1 ms total) +30: [==========] 4 tests from 1 test suite ran. (2 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.05 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.09 sec test 31 Start 31: EwaldUnitTests @@ -14975,7 +15011,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -14987,13 +15023,13 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -15005,9 +15041,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline @@ -15025,9 +15061,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -15041,11 +15077,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread @@ -15053,15 +15089,15 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (62 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline @@ -15079,9 +15115,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -15190,7 +15226,7 @@ 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (109 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (152 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15449,7 +15485,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (13 ms total) +31: [----------] 64 tests from Pme_SolveTest (14 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15481,7 +15517,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (76 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15497,7 +15533,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (35 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15561,7 +15597,7 @@ 31: 31: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) +31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15580,7 +15616,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (5 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (118 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -15711,7 +15747,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (7 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -15970,7 +16006,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (12 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (14 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -15988,7 +16024,7 @@ 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (22 ms) +31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom @@ -16117,7 +16153,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (43 ms total) +31: [----------] 72 tests from Pme_GatherTest (20 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -16127,10 +16163,10 @@ 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) +31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 31: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) +31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 @@ -16148,7 +16184,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 @@ -16172,19 +16208,19 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (37 ms total) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (32 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (230 ms total) +31: [==========] 407 tests from 9 test suites ran. (364 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16283,7 +16319,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.28 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.47 sec test 32 Start 32: FFTUnitTests @@ -16294,10 +16330,10 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (82 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) -32: [----------] 2 tests from ManyFFTTest (18 ms total) +32: [----------] 2 tests from ManyFFTTest (95 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test @@ -16325,7 +16361,7 @@ 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (26 ms total) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 @@ -16335,9 +16371,9 @@ 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (50 ms total) +32: [==========] 15 tests from 4 test suites ran. (127 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.10 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.22 sec test 33 Start 33: GpuUtilsUnitTests @@ -16549,7 +16585,7 @@ 33: [----------] Global test environment tear-down 33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.04 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.19 sec test 34 Start 34: HardwareUnitTests @@ -16560,19 +16596,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (2 ms) -34: [----------] 1 test from CpuInfoTest (2 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (25 ms) +34: [----------] 1 test from CpuInfoTest (25 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (24 ms) +34: [ OK ] HardwareTopologyTest.Execute (57 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (18 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (55 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (16 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (52 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) -34: [----------] 4 tests from HardwareTopologyTest (75 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (47 ms) +34: [----------] 4 tests from HardwareTopologyTest (212 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -16587,7 +16623,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -16596,11 +16632,11 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -16609,7 +16645,7 @@ 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 @@ -16620,8 +16656,8 @@ 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -16634,12 +16670,12 @@ 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (89 ms total) +34: [==========] 22 tests from 10 test suites ran. (250 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.10 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.26 sec test 35 Start 35: MathUnitTests @@ -16757,18 +16793,18 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (17 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (107 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (37 ms total) +35: [----------] 14 tests from DensitySimilarityTest (145 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -16806,7 +16842,7 @@ 35: 35: [----------] 21 tests from FunctionTest 35: [ RUN ] FunctionTest.StaticLog2 -35: [ OK ] FunctionTest.StaticLog2 (0 ms) +35: [ OK ] FunctionTest.StaticLog2 (100 ms) 35: [ RUN ] FunctionTest.Log2I32Bit 35: [ OK ] FunctionTest.Log2I32Bit (0 ms) 35: [ RUN ] FunctionTest.Log2I64Bit @@ -16847,7 +16883,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (2 ms total) +35: [----------] 21 tests from FunctionTest (101 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -17428,9 +17464,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (42 ms total) +35: [==========] 328 tests from 41 test suites ran. (251 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.27 sec test 36 Start 36: MdrunUtilityUnitTests @@ -17503,7 +17539,7 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes @@ -17514,7 +17550,7 @@ 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (5 ms total) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (6 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -17536,7 +17572,7 @@ 37: [----------] Global test environment tear-down 37: [==========] 13 tests from 2 test suites ran. (11 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.08 sec test 38 Start 38: MDSpanTests @@ -17666,10 +17702,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (224 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (1430 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (23 ms) -39: [----------] 2 tests from CheckpointDataTest (247 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (6627 ms) +39: [----------] 2 tests from CheckpointDataTest (8058 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -17858,9 +17894,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (249 ms total) +39: [==========] 97 tests from 7 test suites ran. (8060 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.26 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 8.07 sec test 40 Start 40: OnlineHelpUnitTests @@ -17871,7 +17907,7 @@ 40: [----------] Global test environment set-up. 40: [----------] 6 tests from TextTableFormatterTest 40: [ RUN ] TextTableFormatterTest.HandlesBasicCase -40: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) +40: [ OK ] TextTableFormatterTest.HandlesBasicCase (52 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesIndentation @@ -17882,7 +17918,7 @@ 40: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -40: [----------] 6 tests from TextTableFormatterTest (0 ms total) +40: [----------] 6 tests from TextTableFormatterTest (53 ms total) 40: 40: [----------] 3 tests from HelpManagerTest 40: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -17926,9 +17962,9 @@ 40: [----------] 11 tests from HelpWriterContextTest (1 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (2 ms total) +40: [==========] 22 tests from 4 test suites ran. (55 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.18 sec test 41 Start 41: OptionsUnitTests @@ -18491,12 +18527,12 @@ 45: [ RUN ] SplineTableTest/0.TwoFunctions 45: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) 45: [ RUN ] SplineTableTest/0.Simd 45: [ OK ] SplineTableTest/0.Simd (2 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (45 ms) -45: [----------] 10 tests from SplineTableTest/0 (81 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (10 ms) +45: [----------] 10 tests from SplineTableTest/0 (48 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -18522,9 +18558,9 @@ 45: [----------] 10 tests from SplineTableTest/1 (8 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (89 ms total) +45: [==========] 20 tests from 2 test suites ran. (57 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.10 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.14 sec test 46 Start 46: TaskAssignmentUnitTests @@ -18548,7 +18584,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 3 tests from 2 test suites ran. (0 ms total) 46: [ PASSED ] 3 tests. -46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.01 sec +46/92 Test #46: TaskAssignmentUnitTests ................... Passed 0.16 sec test 47 Start 47: GmxTimingTests @@ -18575,7 +18611,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.10 sec test 48 Start 48: TopologyTest @@ -18629,7 +18665,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (61 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18641,7 +18677,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (1 ms) +48: [ OK ] IndexTest.WriteIndexWorks (24 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18653,8 +18689,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -48: [----------] 3 tests from IndexTest (6 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) +48: [----------] 3 tests from IndexTest (88 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -18701,7 +18737,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (1 ms total) +48: [----------] 13 tests from StringTableTest (2 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -18948,15 +18984,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (9 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (12 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (18 ms total) +48: [==========] 153 tests from 10 test suites ran. (104 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.03 sec +48/92 Test #48: TopologyTest .............................. Passed 0.18 sec test 49 Start 49: PullTest @@ -18991,7 +19027,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 10 tests from 1 test suite ran. (0 ms total) 49: [ PASSED ] 10 tests. -49/92 Test #49: PullTest .................................. Passed 0.01 sec +49/92 Test #49: PullTest .................................. Passed 0.09 sec test 50 Start 50: SimdUnitTests @@ -19380,7 +19416,7 @@ 50: 50: [----------] 56 tests from SimdMathTest 50: [ RUN ] SimdMathTest.generateTestPointsFloat -50: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) +50: [ OK ] SimdMathTest.generateTestPointsFloat (65 ms) 50: [ RUN ] SimdMathTest.copysign 50: [ OK ] SimdMathTest.copysign (0 ms) 50: [ RUN ] SimdMathTest.invsqrt @@ -19491,7 +19527,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (24 ms total) +50: [----------] 56 tests from SimdMathTest (90 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -19643,9 +19679,9 @@ 50: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 288 tests from 22 test suites ran. (26 ms total) +50: [==========] 288 tests from 22 test suites ran. (92 ms total) 50: [ PASSED ] 288 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.04 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.11 sec test 51 Start 51: CompatibilityHelpersTests @@ -19693,7 +19729,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 9 tests from 6 test suites ran. (0 ms total) 51: [ PASSED ] 9 tests. -51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.01 sec +51/92 Test #51: CompatibilityHelpersTests ................. Passed 0.08 sec test 52 Start 52: GmxAnaTest @@ -19734,7 +19770,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (451 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (634 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -19749,8 +19785,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (361 ms) -52: [----------] 2 tests from GmxChiTest (877 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (1076 ms) +52: [----------] 2 tests from GmxChiTest (1787 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -19764,7 +19800,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (323 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19788,7 +19824,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) +52: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) 52: [ RUN ] MindistTest.mindistPicksUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19800,7 +19836,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (18 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19813,7 +19849,7 @@ 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.ngWorks (0 ms) +52: [ OK ] MindistTest.ngWorks (1 ms) 52: [ RUN ] MindistTest.groupWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19825,7 +19861,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (58 ms) +52: [ OK ] MindistTest.groupWorks (1 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19849,7 +19885,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.noPbcWorks (0 ms) +52: [ OK ] MindistTest.noPbcWorks (85 ms) 52: [ RUN ] MindistTest.resPerTimeWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19861,7 +19897,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (55 ms) +52: [ OK ] MindistTest.resPerTimeWorks (1 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -19873,8 +19909,8 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 -52: [ OK ] MindistTest.matrixWorks (76 ms) -52: [----------] 10 tests from MindistTest (535 ms total) +52: [ OK ] MindistTest.matrixWorks (0 ms) +52: [----------] 10 tests from MindistTest (101 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -19884,14 +19920,14 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (66 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (74 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19899,7 +19935,7 @@ 52: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19907,21 +19943,21 @@ 52: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 52: Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (3 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19944,7 +19980,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19967,7 +20003,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -19991,7 +20027,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20015,7 +20051,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20038,7 +20074,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -20061,13 +20097,13 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (15 ms total) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (3 ms) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (165 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1429 ms total) +52: [==========] 31 tests from 4 test suites ran. (2055 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.45 sec +52/92 Test #52: GmxAnaTest ................................ Passed 2.08 sec test 53 Start 53: GmxPreprocessTests @@ -20083,7 +20119,7 @@ 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works -53: [ OK ] GenconfTest.nbox_Works (0 ms) +53: [ OK ] GenconfTest.nbox_Works (9 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works 53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works @@ -20101,8 +20137,8 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 -53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -53: [----------] 4 tests from GenconfTest (2 ms total) +53: [ OK ] GenconfTest.nbox_rot_Works (2 ms) +53: [----------] 4 tests from GenconfTest (13 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -20152,7 +20188,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -1614302913 +53: Setting the LD random seed to 1530649566 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20172,7 +20208,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (219 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (224 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -20204,7 +20240,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -1695027733 +53: Setting the LD random seed to -1896087599 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20221,8 +20257,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (521 ms) -53: [----------] 2 tests from GenionTest (741 ms total) +53: [ OK ] GenionTest.NoIonPlacement (206 ms) +53: [----------] 2 tests from GenionTest (431 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -20240,8 +20276,8 @@ 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' -53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -53: [----------] 1 test from GenRestrTest (1 ms total) +53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (2 ms) +53: [----------] 1 test from GenRestrTest (2 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -20310,7 +20346,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -53: Setting the LD random seed to -41951300 +53: Setting the LD random seed to -277615106 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20318,7 +20354,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -182454353 +53: Setting gen_seed to -14849913 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20334,7 +20370,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (122 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (4 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -20364,7 +20400,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -1147717121 +53: Setting the LD random seed to -1075848015 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20372,7 +20408,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -88146963 +53: Setting gen_seed to 2139029482 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20388,9 +20424,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (198 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (3 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -614221841 +53: Setting the LD random seed to -67502347 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20398,7 +20434,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1678009921 +53: Setting gen_seed to -33947682 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20414,8 +20450,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (196 ms) -53: [----------] 3 tests from GromppDirectiveTest (518 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (12 ms) +53: [----------] 3 tests from GromppDirectiveTest (20 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -20449,7 +20485,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: @@ -20484,7 +20520,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: @@ -20519,7 +20555,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (0 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -20588,7 +20624,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (82 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (7 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -20625,7 +20661,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (88 ms total) +53: [----------] 6 tests from InsertMoleculesTest (15 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -20660,16 +20696,16 @@ 53: 53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (5 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (18 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (3 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue 53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (3 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment @@ -20678,7 +20714,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (3 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: @@ -20696,7 +20732,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) +53: [ OK ] GetIrTest.MtsCheckNstcalcenergy (9 ms) 53: [ RUN ] GetIrTest.MtsCheckNstenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -20742,7 +20778,7 @@ 53: compressibility must be > 0 when using pressure coupling Berendsen 53: 53: -53: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) +53: [ OK ] GetIrTest.MtsCheckNstpcouple (4 ms) 53: [ RUN ] GetIrTest.MtsCheckNstdhdl 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -20773,28 +20809,28 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) +53: [ OK ] GetIrTest.MtsCheckSDNotSupported (4 ms) 53: [ RUN ] GetIrTest.AcceptsElectricField 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (2 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (3 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (4 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -20803,7 +20839,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (9 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes 53: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) 53: [ RUN ] GetIrTest.AcceptsMimic @@ -20826,7 +20862,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +53: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -20849,7 +20885,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -20861,7 +20897,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) +53: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (6 ms) 53: [ RUN ] GetIrTest.MissingTransformationCoordExpression 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -20873,15 +20909,15 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) +53: [ OK ] GetIrTest.MissingTransformationCoordExpression (3 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (4 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep 53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (2 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -20927,12 +20963,12 @@ 53: simulation after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (3 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (3 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (68 ms total) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (10 ms) +53: [----------] 35 tests from GetIrTest (140 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -20975,7 +21011,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (3 ms) +53: [ OK ] SolvateTest.cs_box_Works (6 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21018,7 +21054,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (13 ms) +53: [ OK ] SolvateTest.cs_cp_Works (14 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21063,7 +21099,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (14 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (19 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21107,7 +21143,7 @@ 53: Density : 279.3 (g/l) 53: Number of solvent molecules: 252 53: -53: [ OK ] SolvateTest.shell_Works (8 ms) +53: [ OK ] SolvateTest.shell_Works (9 ms) 53: [ RUN ] SolvateTest.update_Topology_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21154,7 +21190,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (52 ms) +53: [ OK ] SolvateTest.update_Topology_Works (61 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -21195,8 +21231,8 @@ 53: Density : 826.409 (g/l) 53: Number of solvent molecules: 221 53: -53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -53: [----------] 6 tests from SolvateTest (97 ms total) +53: [ OK ] SolvateTest.cs_pdb_big_box_Works (31 ms) +53: [----------] 6 tests from SolvateTest (143 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -21482,7 +21518,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (7 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21494,7 +21530,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (9 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21506,31 +21542,31 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (6 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (8 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 53: 53: Select a group for output: @@ -21540,7 +21576,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 53: 53: Select a group for output: @@ -21550,7 +21586,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 53: 53: Select a group for output: @@ -21570,7 +21606,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 53: 53: Select a group for output: @@ -21590,7 +21626,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 53: 53: Select a group for output: @@ -21633,7 +21669,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21659,7 +21695,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21711,7 +21747,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21724,7 +21760,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21757,7 +21793,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21817,7 +21853,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21857,7 +21893,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21877,7 +21913,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21897,7 +21933,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21917,7 +21953,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (2 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21936,7 +21972,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21955,7 +21991,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (3 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21993,7 +22029,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (4 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22088,8 +22124,8 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (2 ms) -53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (81 ms total) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (5 ms) +53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (142 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -22109,7 +22145,7 @@ 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (1 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 @@ -22124,19 +22160,19 @@ 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (10 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -1344409163 +53: Setting the LD random seed to 2145386488 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (14 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -289145873 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (5 ms) +53: Setting the LD random seed to -3178562 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22158,7 +22194,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -574636033 +53: Setting the LD random seed to -54544658 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22166,7 +22202,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1811938281 +53: Setting gen_seed to -1686323250 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22182,7 +22218,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (14 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22204,7 +22240,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 496794469 +53: Setting the LD random seed to 1610604543 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22212,7 +22248,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -38947 +53: Setting gen_seed to -440612098 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22228,7 +22264,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (13 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22250,7 +22286,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -556335105 +53: Setting the LD random seed to -77875341 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22258,7 +22294,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -293798084 +53: Setting gen_seed to 466579327 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22274,7 +22310,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22296,7 +22332,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -646973533 +53: Setting the LD random seed to 1330100219 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22304,7 +22340,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -537412357 +53: Setting gen_seed to -101720385 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22320,12 +22356,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to 1877588410 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (4 ms) +53: Setting the LD random seed to -137895945 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -339821969 +53: Setting the LD random seed to 1870282613 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22333,15 +22369,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -156336451 +53: Setting gen_seed to -100731919 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -1266485317 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (4 ms) +53: Setting the LD random seed to -1983455810 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -1048579 +53: Setting the LD random seed to -19826725 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22349,12 +22385,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -537141793 +53: Setting gen_seed to 1610333933 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -35703297 +53: Setting the LD random seed to -36585505 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22362,12 +22398,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -277618689 +53: Setting gen_seed to -25241610 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -1638011201 +53: Setting the LD random seed to 1318841842 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22375,12 +22411,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2067267567 +53: Setting gen_seed to -8620241 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -1679969413 +53: Setting the LD random seed to -2030110857 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22388,12 +22424,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2080365241 +53: Setting gen_seed to -139268107 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -1344487461 +53: Setting the LD random seed to 2090858098 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22401,12 +22437,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2038429691 +53: Setting gen_seed to 602865657 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (4 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -404230149 +53: Setting the LD random seed to -1176314913 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22414,12 +22450,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2143024599 +53: Setting gen_seed to -419432513 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (22 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to 1606057711 +53: Setting the LD random seed to -16459 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22427,10 +22463,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2146957501 +53: Setting gen_seed to 989719551 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (15 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22452,7 +22488,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1800495329 +53: Setting the LD random seed to 2113928187 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22460,7 +22496,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -134283277 +53: Setting gen_seed to -83 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22476,7 +22512,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22498,7 +22534,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -144457847 +53: Setting the LD random seed to 939457519 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22506,7 +22542,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -587993093 +53: Setting gen_seed to -25460801 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22522,16 +22558,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to 2143158109 +53: Setting the LD random seed to -671093121 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -1133140619 +53: Setting the LD random seed to -38898744 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22539,7 +22575,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1076167297 +53: Setting gen_seed to -398725128 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22555,14 +22591,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to 1475834875 +53: Setting the LD random seed to -337664321 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (14 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22584,7 +22620,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1577027 +53: Setting the LD random seed to -838898945 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22592,7 +22628,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1107411613 +53: Setting gen_seed to 1484718007 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22608,18 +22644,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (4 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -536903857 +53: Setting the LD random seed to -3736097 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (5 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (110 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (18 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (230 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 260 tests from 16 test suites ran. (1722 ms total) +53: [==========] 260 tests from 16 test suites ran. (1153 ms total) 53: [ PASSED ] 220 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -22662,7 +22698,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 1.74 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 1.17 sec test 54 Start 54: Pdb2gmx1Test @@ -22751,7 +22787,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (126 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22834,7 +22870,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22913,7 +22949,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22994,7 +23030,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (34 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23077,7 +23113,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23160,7 +23196,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23246,7 +23282,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23328,7 +23364,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23412,7 +23448,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23498,7 +23534,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23578,7 +23614,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23661,7 +23697,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23740,7 +23776,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23821,7 +23857,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23904,7 +23940,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23987,7 +24023,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24073,7 +24109,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24155,7 +24191,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24239,7 +24275,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24325,7 +24361,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24405,7 +24441,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24488,7 +24524,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24567,7 +24603,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24648,7 +24684,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24731,7 +24767,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24814,7 +24850,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24900,7 +24936,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24982,7 +25018,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25066,7 +25102,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25152,13 +25188,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (690 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (985 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (690 ms total) +54: [==========] 30 tests from 1 test suite ran. (985 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.70 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 1.00 sec test 55 Start 55: Pdb2gmx2Test @@ -25383,7 +25419,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25602,7 +25638,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25817,7 +25853,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26034,7 +26070,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26253,7 +26289,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26472,7 +26508,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26694,7 +26730,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26912,7 +26948,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27132,7 +27168,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (81 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27789,7 +27825,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28004,7 +28040,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28221,7 +28257,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28440,7 +28476,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28659,7 +28695,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28881,7 +28917,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29541,8 +29577,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (497 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (640 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -29770,7 +29806,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -29999,7 +30035,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (40 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30224,7 +30260,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30451,7 +30487,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30680,7 +30716,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30909,7 +30945,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31141,7 +31177,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31369,7 +31405,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31599,7 +31635,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31831,7 +31867,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32057,7 +32093,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32286,7 +32322,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32511,7 +32547,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32738,7 +32774,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32967,7 +33003,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33196,7 +33232,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33428,7 +33464,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33656,7 +33692,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (54 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33886,7 +33922,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -34118,13 +34154,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (550 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (671 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (1047 ms total) +55: [==========] 40 tests from 2 test suites ran. (1312 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.06 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.32 sec test 56 Start 56: Pdb2gmx3Test @@ -34224,7 +34260,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34318,7 +34354,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34408,7 +34444,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34500,7 +34536,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34594,7 +34630,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (65 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34688,7 +34724,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34785,7 +34821,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34878,7 +34914,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34973,7 +35009,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -35070,8 +35106,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (316 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (67 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (375 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -35250,7 +35286,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35351,7 +35387,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35448,7 +35484,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35547,7 +35583,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35648,7 +35684,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35735,7 +35771,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35836,7 +35872,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35940,7 +35976,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36040,7 +36076,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36142,7 +36178,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36246,7 +36282,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (70 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36336,8 +36372,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (314 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (362 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -36451,7 +36487,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (25 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36645,7 +36681,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36757,7 +36793,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (69 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36951,7 +36987,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (21 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (61 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37069,7 +37105,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (61 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37307,7 +37343,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (54 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37413,7 +37449,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37564,8 +37600,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (176 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (25 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (341 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -37709,7 +37745,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (14 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (18 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37851,7 +37887,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (18 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (23 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37993,7 +38029,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (33 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38135,8 +38171,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (64 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (43 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (119 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -38393,7 +38429,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (176 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (197 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38480,7 +38516,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (86 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38660,7 +38696,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (258 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (287 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38747,13 +38783,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (527 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (56 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (628 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1412 ms total) +56: [==========] 39 tests from 6 test suites ran. (1839 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.43 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.85 sec test 57 Start 57: CorrelationsTest @@ -38764,49 +38800,49 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (38 ms) +57: [ OK ] AutocorrTest.EacNormal (48 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (23 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (28 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (46 ms) +57: [ OK ] AutocorrTest.EacCos (53 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (69 ms) +57: [ OK ] AutocorrTest.EacVector (79 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (67 ms) +57: [ OK ] AutocorrTest.EacP0 (79 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (71 ms) +57: [ OK ] AutocorrTest.EacP1 (79 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (139 ms) +57: [ OK ] AutocorrTest.EacP2 (165 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (2 ms) +57: [ OK ] AutocorrTest.EacP3 (3 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (70 ms) -57: [----------] 10 tests from AutocorrTest (532 ms total) +57: [ OK ] AutocorrTest.EacP4 (76 ms) +57: [----------] 10 tests from AutocorrTest (618 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 57: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP2 -57: [ OK ] ExpfitTest.EffnEXP2 (82 ms) +57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP -57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +57: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (3 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 -57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP7 (2 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (8 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (13 ms) 57: [ RUN ] ExpfitTest.EffnERF 57: [ OK ] ExpfitTest.EffnERF (1 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (3 ms) +57: [ OK ] ExpfitTest.EffnVAC (10 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (8 ms) -57: [----------] 10 tests from ExpfitTest (110 ms total) +57: [ OK ] ExpfitTest.EffnPRES (11 ms) +57: [----------] 10 tests from ExpfitTest (48 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -38814,9 +38850,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (783 ms total) +57: [==========] 21 tests from 3 test suites ran. (671 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.80 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.69 sec test 58 Start 58: AnalysisDataUnitTests @@ -38851,7 +38887,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -38870,7 +38906,7 @@ 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -38889,7 +38925,7 @@ 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -38908,7 +38944,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -38925,7 +38961,7 @@ 58: [ RUN ] AverageModuleTest.BasicTest 58: [ OK ] AverageModuleTest.BasicTest (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipointData -58: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) +58: [ OK ] AverageModuleTest.HandlesMultipointData (1 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipleDataSets 58: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [ RUN ] AverageModuleTest.HandlesDataSetAveraging @@ -38934,7 +38970,7 @@ 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (2 ms total) +58: [----------] 6 tests from AverageModuleTest (3 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest @@ -38965,7 +39001,7 @@ 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -58: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) +58: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -38991,10 +39027,10 @@ 58: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 58: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) +58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (1 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (2 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest @@ -39006,7 +39042,7 @@ 58: [----------] 3 tests from LifetimeModuleTest (1 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (21 ms total) +58: [==========] 69 tests from 14 test suites ran. (19 ms total) 58: [ PASSED ] 69 tests. 58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec test 59 @@ -39029,8 +39065,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) -59: [----------] 1 test from OutputSelectorDeathTest (3 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +59: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -39093,7 +39129,7 @@ 59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -39191,7 +39227,7 @@ 59: using another file format for your input. 59: 59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -59: [----------] 5 tests from SetAtomsTest (6 ms total) +59: [----------] 5 tests from SetAtomsTest (5 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -39285,7 +39321,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (7 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -39401,7 +39437,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39424,7 +39460,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (11 ms total) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -39602,7 +39638,7 @@ 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (53 ms total) +59: [==========] 67 tests from 20 test suites ran. (47 ms total) 59: [ PASSED ] 67 tests. 59/92 Test #59: CoordinateIOTests ......................... Passed 0.06 sec test 60 @@ -39759,7 +39795,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (15 ms total) +60: [----------] 11 tests from AngleModuleTest (14 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -39779,7 +39815,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (257 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (4 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39788,7 +39824,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (7 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39797,7 +39833,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (209 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (5 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39806,8 +39842,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (86 ms) -60: [----------] 5 tests from ClustsizeTest (556 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (14 ms) +60: [----------] 5 tests from ClustsizeTest (33 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -39826,7 +39862,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 @@ -39842,7 +39878,7 @@ 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -39850,7 +39886,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (158 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -39863,7 +39899,7 @@ 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (3 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39871,7 +39907,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (165 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (15 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -39980,7 +40016,7 @@ 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm 60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -60: [----------] 6 tests from DistanceModuleTest (17 ms total) +60: [----------] 6 tests from DistanceModuleTest (15 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -39993,8 +40029,8 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) +60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (4 ms) +60: [----------] 2 tests from ExtractClusterModuleTest (6 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -40063,7 +40099,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (46 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (48 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -40120,8 +40156,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (163 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (209 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (47 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (95 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -40137,7 +40173,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (39 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40151,7 +40187,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.twoDimensionalDiffusion (5 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40219,7 +40255,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1606352599 +60: Setting the LD random seed to 2079284111 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40248,7 +40284,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (237 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (37 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -40288,7 +40324,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to 804822642 +60: Setting the LD random seed to -138691810 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40317,7 +40353,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (230 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (20 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -40353,7 +40389,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -5255474 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -539570209 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40382,7 +40418,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (97 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (14 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -40420,7 +40456,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1087734889 +60: Setting the LD random seed to -138444913 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40449,7 +40485,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (244 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (32 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -40485,7 +40521,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -18947 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -549797891 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40514,7 +40550,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (60 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (20 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -40552,7 +40588,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -551556225 +60: Setting the LD random seed to -33718497 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40581,7 +40617,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (215 ms) +60: [ OK ] MsdModuleTest.molTest (19 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -40621,7 +40657,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -234905641 +60: Setting the LD random seed to -3735638 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40650,7 +40686,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (199 ms) +60: [ OK ] MsdModuleTest.beginFit (19 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -40690,7 +40726,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1459584959 +60: Setting the LD random seed to -1610614145 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40719,7 +40755,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (368 ms) +60: [ OK ] MsdModuleTest.endFit (41 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -40762,7 +40798,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -4785305 +60: Setting the LD random seed to -37949961 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40791,8 +40827,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (244 ms) -60: [----------] 13 tests from MsdModuleTest (1942 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (28 ms) +60: [----------] 13 tests from MsdModuleTest (246 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -40807,7 +40843,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -40833,7 +40869,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (7 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 60: Analyzed topology coordinates 60: @@ -40872,7 +40908,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (112 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -40885,7 +40921,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (9 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: @@ -40912,7 +40948,7 @@ 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (127 ms total) +60: [----------] 9 tests from PairDistanceModuleTest (24 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -40971,8 +41007,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (12 ms) -60: [----------] 5 tests from RdfModuleTest (51 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) +60: [----------] 5 tests from RdfModuleTest (50 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -41018,7 +41054,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (20 ms) +60: [ OK ] SasaModuleTest.BasicTest (5 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41150,7 +41186,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -41194,8 +41230,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) -60: [----------] 5 tests from SasaModuleTest (36 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (8 ms) +60: [----------] 5 tests from SasaModuleTest (24 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -41272,7 +41308,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) +60: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (8 ms) 60: [ RUN ] SelectModuleTest.NormalizesSizes 60: Analyzed topology coordinates 60: @@ -41312,7 +41348,7 @@ 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (12 ms total) +60: [----------] 8 tests from SelectModuleTest (20 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -41324,7 +41360,7 @@ 60: [ RUN ] SurfaceAreaTest.SurfacePoints12 60: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints32 -60: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) +60: [ OK ] SurfaceAreaTest.SurfacePoints32 (6 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints42 60: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 60: [ RUN ] SurfaceAreaTest.SurfacePoints122 @@ -41335,7 +41371,7 @@ 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (6 ms total) +60: [----------] 10 tests from SurfaceAreaTest (12 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -41397,7 +41433,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Setting the LD random seed to 2010775039 +60: Setting the LD random seed to -335544705 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -41411,8 +41447,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (294 ms) -60: [----------] 4 tests from TopologyInformation (296 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (235 ms) +60: [----------] 4 tests from TopologyInformation (237 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -41459,7 +41495,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (317 ms) +60: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 60: [ RUN ] TrajectoryModuleTest.HandlesNoForces 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41474,8 +41510,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (322 ms total) +60: [ OK ] TrajectoryModuleTest.HandlesNoForces (6 ms) +60: [----------] 4 tests from TrajectoryModuleTest (10 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -41528,7 +41564,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41594,7 +41630,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41627,7 +41663,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (20 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41660,7 +41696,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (41 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41693,7 +41729,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41726,7 +41762,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41759,7 +41795,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41825,7 +41861,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41858,7 +41894,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41891,7 +41927,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (24 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41924,7 +41960,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (202 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41957,7 +41993,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -41990,7 +42026,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (228 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42023,7 +42059,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42089,7 +42125,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42254,7 +42290,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (106 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42287,7 +42323,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42320,7 +42356,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (321 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42419,7 +42455,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42485,7 +42521,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (289 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42518,7 +42554,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42584,7 +42620,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (118 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42617,7 +42653,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (141 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42683,7 +42719,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (164 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42749,7 +42785,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (32 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42782,7 +42818,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42815,7 +42851,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (152 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42848,7 +42884,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (32 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42881,7 +42917,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42914,7 +42950,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (67 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42947,7 +42983,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -42980,7 +43016,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43013,7 +43049,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (128 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43046,7 +43082,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43079,7 +43115,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43112,7 +43148,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43145,7 +43181,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (90 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43178,7 +43214,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (119 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43211,7 +43247,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (34 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43244,7 +43280,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43277,7 +43313,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43310,7 +43346,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43409,7 +43445,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43442,7 +43478,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43475,7 +43511,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (36 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43508,7 +43544,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43541,7 +43577,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43574,7 +43610,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -43607,7 +43643,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43640,7 +43676,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (18 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43673,7 +43709,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43772,7 +43808,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (108 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43805,7 +43841,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (25 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43871,7 +43907,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43904,7 +43940,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -43970,7 +44006,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (39 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44036,7 +44072,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44069,7 +44105,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44102,7 +44138,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (138 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44135,7 +44171,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44201,7 +44237,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44267,7 +44303,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44300,7 +44336,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44333,7 +44369,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44366,7 +44402,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44399,7 +44435,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44432,7 +44468,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44465,7 +44501,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44498,7 +44534,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44531,7 +44567,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44564,7 +44600,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44630,7 +44666,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44663,7 +44699,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44696,7 +44732,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (75 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44729,7 +44765,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44762,7 +44798,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44795,7 +44831,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44828,7 +44864,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44861,7 +44897,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (130 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44894,7 +44930,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44993,7 +45029,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45092,7 +45128,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (177 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45158,7 +45194,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45224,7 +45260,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45290,7 +45326,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45323,7 +45359,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45356,7 +45392,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (157 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45389,7 +45425,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45422,7 +45458,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (88 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45455,7 +45491,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45488,7 +45524,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45521,7 +45557,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45554,7 +45590,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45587,7 +45623,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45653,7 +45689,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45686,7 +45722,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -45719,7 +45755,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45785,7 +45821,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45851,7 +45887,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45884,7 +45920,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45917,7 +45953,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -45983,7 +46019,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46049,7 +46085,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46082,7 +46118,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46181,7 +46217,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46214,7 +46250,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46247,7 +46283,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46280,7 +46316,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46313,7 +46349,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46346,7 +46382,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46379,7 +46415,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46412,7 +46448,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46445,7 +46481,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46478,7 +46514,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46511,7 +46547,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (23 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46544,7 +46580,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46610,7 +46646,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46643,7 +46679,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46742,7 +46778,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46808,7 +46844,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46841,7 +46877,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46907,7 +46943,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46940,7 +46976,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (116 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -46973,7 +47009,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47006,7 +47042,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47039,7 +47075,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47072,7 +47108,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47105,7 +47141,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47138,7 +47174,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47204,7 +47240,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47237,7 +47273,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47270,7 +47306,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47303,7 +47339,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47336,7 +47372,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47369,7 +47405,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (184 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47402,7 +47438,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47435,7 +47471,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (79 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47468,7 +47504,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47501,7 +47537,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (183 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47534,7 +47570,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (170 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47567,7 +47603,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (173 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47600,7 +47636,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (173 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47633,7 +47669,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (88 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47666,7 +47702,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (110 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47699,7 +47735,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47732,7 +47768,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47765,7 +47801,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (161 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47798,7 +47834,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (176 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -47831,8 +47867,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (4716 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (130 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (4738 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47840,20 +47876,20 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (9 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (6 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (5 ms) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (22 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47873,7 +47909,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47891,7 +47927,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (20 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47909,7 +47945,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (15 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47927,7 +47963,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47945,7 +47981,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (13 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47963,7 +47999,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (9 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47981,7 +48017,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (93 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47999,7 +48035,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48053,7 +48089,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48071,7 +48107,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48107,7 +48143,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48125,7 +48161,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48161,7 +48197,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48179,7 +48215,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (9 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (98 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48215,7 +48251,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48233,7 +48269,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (163 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48341,7 +48377,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48377,7 +48413,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (8 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48431,7 +48467,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48450,7 +48486,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48488,7 +48524,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48507,7 +48543,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (49 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48526,7 +48562,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48583,7 +48619,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48602,7 +48638,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48640,7 +48676,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48659,7 +48695,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48678,7 +48714,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (112 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48697,7 +48733,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (161 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48716,7 +48752,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (118 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48735,7 +48771,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (179 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48755,7 +48791,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48775,7 +48811,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48795,7 +48831,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48815,7 +48851,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48835,7 +48871,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (47 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48855,7 +48891,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48875,7 +48911,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48895,7 +48931,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48915,7 +48951,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48935,7 +48971,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48955,7 +48991,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48975,7 +49011,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48995,7 +49031,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (103 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49015,7 +49051,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (45 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49035,7 +49071,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (141 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49055,7 +49091,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49073,7 +49109,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49091,7 +49127,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49109,7 +49145,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49127,7 +49163,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49145,7 +49181,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49163,7 +49199,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49181,7 +49217,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (50 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49199,7 +49235,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49235,7 +49271,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49253,7 +49289,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49271,7 +49307,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49289,7 +49325,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49307,7 +49343,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49325,7 +49361,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49343,7 +49379,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49361,7 +49397,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49379,7 +49415,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49397,7 +49433,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (51 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49415,7 +49451,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (43 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49433,7 +49469,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49451,7 +49487,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49469,7 +49505,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49523,7 +49559,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49541,7 +49577,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49559,7 +49595,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49577,7 +49613,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49613,7 +49649,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49631,8 +49667,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (35 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (2889 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (39 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (3930 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -49658,7 +49694,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49690,7 +49726,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (188 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (193 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49746,13 +49782,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (43 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (245 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (48 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (255 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (11633 ms total) +60: [==========] 393 tests from 21 test suites ran. (9760 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 11.65 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 9.78 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -49777,8 +49813,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (5 ms) -61: [----------] 1 test from DhdlTest (5 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (7 ms) +61: [----------] 1 test from DhdlTest (7 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -49821,7 +49857,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (2 ms) +61: [ OK ] EnergyTest.ExtractEnergy (4 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49850,7 +49886,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (5 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49880,7 +49916,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (4 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -49935,8 +49971,8 @@ 61: ------------------------------------------------------------------------------- 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (8 ms total) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (3 ms) +61: [----------] 5 tests from EnergyTest (18 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -49962,7 +49998,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (244 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (52 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -49986,7 +50022,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (72 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (56 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50010,13 +50046,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (69 ms) -61: [----------] 3 tests from ViscosityTest (386 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (47 ms) +61: [----------] 3 tests from ViscosityTest (155 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (406 ms total) +61: [==========] 12 tests from 5 test suites ran. (187 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.42 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.20 sec test 62 Start 62: ToolUnitTests @@ -50056,7 +50092,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -562174051 +62: Setting the LD random seed to -276971523 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -50086,7 +50122,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -562174051 +62: ld-seed = -276971523 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -52995,8 +53031,8 @@ 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (2 ms) -62: [----------] 2 tests from DumpTest (9 ms total) +62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) +62: [----------] 2 tests from DumpTest (8 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -53005,7 +53041,7 @@ 62: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 62: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 62: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -62: [----------] 3 tests from HelpwritingTest (1 ms total) +62: [----------] 3 tests from HelpwritingTest (0 ms total) 62: 62: [----------] 7 tests from GmxMakeNdx 62: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -53035,7 +53071,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -53069,7 +53105,7 @@ 62: Merged two groups with OR: 22 10 -> 22 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) +62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -53084,7 +53120,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) +62: [ OK ] GmxMakeNdx.HandlesNotProtein (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -53119,7 +53155,7 @@ 62: Group is empty 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) +62: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (4 ms) 62: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -53184,7 +53220,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (6 ms total) +62: [----------] 7 tests from GmxMakeNdx (11 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -53217,7 +53253,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -1317155841 +62: Setting the LD random seed to 1135607795 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53251,7 +53287,7 @@ 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. 62: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -62: [----------] 4 tests from ReportMethodsTest (0 ms total) +62: [----------] 4 tests from ReportMethodsTest (1 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -53290,7 +53326,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -1 +62: Setting the LD random seed to -1652565553 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53340,7 +53376,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (506 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (220 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -53375,7 +53411,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -1655308481 +62: Setting the LD random seed to 1979591919 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53407,7 +53443,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (264 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (430 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -53443,7 +53479,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -1212039681 +62: Setting the LD random seed to -1950351463 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53474,7 +53510,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (261 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (273 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -53509,7 +53545,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -1086731394 +62: Setting the LD random seed to -1947713673 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53523,8 +53559,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (241 ms) -62: [----------] 4 tests from ConvertTprTest (1273 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (250 ms) +62: [----------] 4 tests from ConvertTprTest (1175 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -53562,7 +53598,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -72880195 +62: Setting the LD random seed to -269637666 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53574,8 +53610,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (241 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (241 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (225 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (225 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -53592,7 +53628,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (3 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53608,7 +53644,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (3 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53656,7 +53692,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (6 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53684,7 +53720,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (4 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53700,7 +53736,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53731,7 +53767,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (2 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53763,7 +53799,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (10 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (27 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -53807,7 +53843,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (4 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -53830,7 +53866,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53842,7 +53878,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53855,7 +53891,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -53923,7 +53959,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (16 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -53962,7 +53998,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (5 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -54085,7 +54121,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (4 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -54117,7 +54153,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (3 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -54129,12 +54165,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (52 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (2032 ms total) +62: [==========] 63 tests from 8 test suites ran. (2006 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 2.05 sec +62/92 Test #62: ToolUnitTests ............................. Passed 2.02 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -54195,7 +54231,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -63: Setting the LD random seed to -19300777 +63: Setting the LD random seed to -588251714 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54210,8 +54246,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (241 ms) -63: [----------] 1 test from ConvertTprTest (241 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (264 ms) +63: [----------] 1 test from ConvertTprTest (264 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -54268,7 +54304,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -63: Setting the LD random seed to 2127920510 +63: Setting the LD random seed to 2004835615 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54281,13 +54317,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (286 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (286 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (271 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (271 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (528 ms total) +63: [==========] 2 tests from 2 test suites ran. (535 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.54 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.55 sec test 64 Start 64: FileIOTests @@ -54474,18 +54510,18 @@ 64: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) 64: [ RUN ] XvgioTest.readXvgDeprecatedWorks 64: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) -64: [----------] 4 tests from XvgioTest (0 ms total) +64: [----------] 4 tests from XvgioTest (1 ms total) 64: 64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 -64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) +64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (4 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (5 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -55222,9 +55258,9 @@ 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (11 ms total) +64: [==========] 421 tests from 17 test suites ran. (17 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.03 sec +64/92 Test #64: FileIOTests ............................... Passed 0.05 sec test 65 Start 65: SelectionUnitTests @@ -55269,7 +55305,7 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (1 ms total) +65: [----------] 15 tests from IndexBlockTest (0 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -55307,7 +55343,7 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox @@ -55336,13 +55372,13 @@ 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (58 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (57 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions -65: [ OK ] PositionCalculationTest.ComputesAtomPositions (233 ms) +65: [ OK ] PositionCalculationTest.ComputesAtomPositions (45 ms) 65: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex -65: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (87 ms) +65: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 65: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 65: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions @@ -55365,7 +55401,7 @@ 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -65: [----------] 13 tests from PositionCalculationTest (324 ms total) +65: [----------] 13 tests from PositionCalculationTest (47 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -55434,7 +55470,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (9 ms total) +65: [----------] 33 tests from SelectionCollectionTest (6 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -55465,7 +55501,7 @@ 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -55517,11 +55553,11 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 65: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology @@ -55603,12 +55639,12 @@ 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (39 ms total) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) +65: [----------] 70 tests from SelectionCollectionDataTest (33 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -55645,7 +55681,7 @@ 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -65: [----------] 17 tests from SelectionOptionTest (4 ms total) +65: [----------] 17 tests from SelectionOptionTest (2 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -55666,12 +55702,12 @@ 65: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 65: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 65: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) +65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (448 ms total) +65: [==========] 201 tests from 11 test suites ran. (153 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.46 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.17 sec test 66 Start 66: MdrunOutputTests @@ -55682,8 +55718,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (28 ms) -66: [----------] 1 test from MdrunTest (28 ms total) +66: [ OK ] MdrunTest.WritesHelp (102 ms) +66: [----------] 1 test from MdrunTest (102 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -55716,7 +55752,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -548570145 +66: Setting the LD random seed to -1118448673 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55739,9 +55775,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.151 0.075 199.8 +66: Time: 0.751 0.376 200.0 66: (ns/day) (hour/ns) -66: Performance: 2.294 10.461 +66: Performance: 0.460 52.163 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55756,7 +55792,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (82 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (394 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55787,7 +55823,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -1410339605 +66: Setting the LD random seed to -1092092289 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55810,9 +55846,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.009 0.005 198.7 +66: Time: 0.264 0.132 199.9 66: (ns/day) (hour/ns) -66: Performance: 37.109 0.647 +66: Performance: 1.311 18.310 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55827,7 +55863,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (11 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (166 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55858,7 +55894,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -1394082587 +66: Setting the LD random seed to -72630353 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55881,9 +55917,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.013 0.006 198.5 +66: Time: 0.651 0.325 200.0 66: (ns/day) (hour/ns) -66: Performance: 26.635 0.901 +66: Performance: 0.531 45.194 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55898,8 +55934,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (11 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (105 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (331 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (892 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -55953,10 +55989,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.011 0.006 198.0 +66: Time: 0.393 0.197 199.9 66: (ns/day) (hour/ns) -66: Performance: 253.846 0.095 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (11 ms) +66: Performance: 7.463 3.216 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (206 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -56008,11 +56044,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.012 0.006 198.9 +66: Time: 0.135 0.067 199.9 66: (ns/day) (hour/ns) -66: Performance: 237.842 0.101 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (12 ms) -66: [----------] 2 tests from Argon12/OutputFiles (24 ms total) +66: Performance: 21.789 1.101 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (75 ms) +66: [----------] 2 tests from Argon12/OutputFiles (282 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -56039,7 +56075,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -1090905153 +66: Setting the LD random seed to -141835 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56062,10 +56098,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.021 0.011 199.1 +66: Time: 0.038 0.019 199.3 66: (ns/day) (hour/ns) -66: Performance: 56.603 0.424 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (16 ms) +66: Performance: 31.806 0.755 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (33 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56090,7 +56126,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -546592270 +66: Setting the LD random seed to 1838152669 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56113,10 +56149,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.014 0.007 198.7 +66: Time: 0.034 0.017 199.2 66: (ns/day) (hour/ns) -66: Performance: 88.535 0.271 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (12 ms) +66: Performance: 35.415 0.678 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (26 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56141,7 +56177,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -44583117 +66: Setting the LD random seed to -142623377 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56164,11 +56200,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.008 0.004 198.2 +66: Time: 0.034 0.017 199.4 66: (ns/day) (hour/ns) -66: Performance: 152.172 0.158 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (9 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (39 ms total) +66: Performance: 35.119 0.683 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (23 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (83 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -56195,7 +56231,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -842645578 +66: Setting the LD random seed to -370153605 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56218,10 +56254,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.007 0.004 197.9 +66: Time: 0.049 0.024 199.4 66: (ns/day) (hour/ns) -66: Performance: 74.017 0.324 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (8 ms) +66: Performance: 10.622 2.260 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (37 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -56254,7 +56290,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1073892365 +66: Setting the LD random seed to -1086476321 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56277,10 +56313,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.014 0.007 198.9 +66: Time: 0.025 0.013 198.8 66: (ns/day) (hour/ns) -66: Performance: 37.442 0.641 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (12 ms) +66: Performance: 20.591 1.166 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (23 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56305,7 +56341,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 1073675731 +66: Setting the LD random seed to 1431031551 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56328,16 +56364,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.005 0.003 197.4 +66: Time: 0.033 0.017 199.3 66: (ns/day) (hour/ns) -66: Performance: 94.775 0.253 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (7 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (28 ms total) +66: Performance: 15.500 1.548 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (30 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (92 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (322 ms total) +66: [==========] 12 tests from 5 test suites ran. (1757 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.33 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 1.77 sec test 67 Start 67: MdrunModulesTests @@ -56375,14 +56411,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1054793455 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -34078721 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (12 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56411,18 +56447,18 @@ 67: Maximum force = 7.3954834e+03 on atom 2 67: Norm of force = 2.7825089e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -9046017 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1990065719 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56453,18 +56489,18 @@ 67: Maximum force = 6.1322041e+03 on atom 2 67: Norm of force = 1.7702155e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1379442711 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -655375 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (7 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56493,14 +56529,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -243821201 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -268698721 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (6 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56529,25 +56565,25 @@ 67: Maximum force = 6.7827656e+03 on atom 2 67: Norm of force = 1.9608866e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1146101953 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -329652770 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (8 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -109580595 +67: Setting the LD random seed to 1543199485 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (5 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (9 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -56575,7 +56611,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -704645121 +67: Setting the LD random seed to -614801681 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56596,9 +56632,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.016 0.008 199.2 +67: Time: 0.046 0.023 199.4 67: (ns/day) (hour/ns) -67: Performance: 31.407 0.764 +67: Performance: 11.249 2.134 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -56618,12 +56654,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.007 0.004 198.4 +67: Time: 0.058 0.029 199.6 67: (ns/day) (hour/ns) -67: Performance: 116.824 0.205 +67: Performance: 14.765 1.626 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (17 ms) -67: [----------] 9 tests from DensityFittingTest (57 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (68 ms) +67: [----------] 9 tests from DensityFittingTest (141 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -56664,15 +56700,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 23 % of the run time was spent in pair search, +67: NOTE: 27 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 184.8 +67: Time: 0.000 0.000 186.4 67: (ns/day) (hour/ns) -67: Performance: 296.311 0.081 +67: Performance: 355.980 0.067 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1085309647 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -4885026 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56683,7 +56719,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (5 ms) +67: [ OK ] MimicTest.OneQuantumMol (9 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -56722,15 +56758,12 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 24 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.6 +67: Time: 0.003 0.002 198.1 67: (ns/day) (hour/ns) -67: Performance: 372.444 0.064 +67: Performance: 54.552 0.440 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -36044881 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1124088466 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56741,7 +56774,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (4 ms) +67: [ OK ] MimicTest.AllQuantumMol (6 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -56780,15 +56813,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 19 % of the run time was spent in pair search, +67: NOTE: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.5 +67: Time: 0.000 0.000 185.4 67: (ns/day) (hour/ns) -67: Performance: 355.980 0.067 +67: Performance: 425.338 0.056 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2703490 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -911278210 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56799,7 +56832,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (4 ms) +67: [ OK ] MimicTest.TwoQuantumMol (6 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -56838,15 +56871,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 21 % of the run time was spent in pair search, +67: NOTE: 20 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 189.6 +67: Time: 0.001 0.000 190.0 67: (ns/day) (hour/ns) -67: Performance: 221.508 0.108 +67: Performance: 245.687 0.098 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -18876566 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2013003706 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -56865,8 +56898,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (23 ms) -67: [----------] 4 tests from MimicTest (37 ms total) +67: [ OK ] MimicTest.BondCuts (12 ms) +67: [----------] 4 tests from MimicTest (36 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -56905,11 +56938,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 47881. +67: IMD: Listening for IMD connection on port 59091. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 2055192574 +67: Setting the LD random seed to 1735720703 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56932,10 +56965,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.018 0.009 199.1 +67: Time: 0.590 0.295 200.0 67: (ns/day) (hour/ns) -67: Performance: 56.159 0.427 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (66 ms) +67: Performance: 1.757 13.658 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (423 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -56969,7 +57002,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 43929. +67: IMD: Listening for IMD connection on port 34677. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -56985,7 +57018,7 @@ 67: Potential Energy = 1.1977064e+03 67: Maximum force = 1.7794877e+04 on atom 9 67: Norm of force = 7.8732901e+03 -67: Setting the LD random seed to -1015550023 +67: Setting the LD random seed to -77135914 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56994,13 +57027,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (55 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (122 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (61 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (484 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (301 ms total) +67: [==========] 15 tests from 3 test suites ran. (907 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.32 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.92 sec test 68 Start 68: MdrunIOTests @@ -57031,7 +57064,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2075092971 +68: Setting the LD random seed to 1481407483 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57050,7 +57083,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (12 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -57078,7 +57111,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2137777077 +68: Setting the LD random seed to -1082269777 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57131,7 +57164,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2105253823 +68: Setting the LD random seed to -1611665411 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57150,9 +57183,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -196611 +68: Setting the LD random seed to -1073745419 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57171,7 +57204,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (5 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (27 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -57195,7 +57228,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -57207445 +68: Setting the LD random seed to -604577937 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57214,7 +57247,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (3 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (19 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive 68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord @@ -57245,7 +57278,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -424681730 +68: Setting the LD random seed to 1609700797 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57264,7 +57297,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (3 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (4 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -57290,7 +57323,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -1468079237 +68: 2 3 2 Setting the LD random seed to -285745225 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57307,9 +57340,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -710246845 +68: Setting the LD random seed to -21325 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57319,7 +57352,7 @@ 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) -68: [----------] 9 tests from GromppTest (30 ms total) +68: [----------] 9 tests from GromppTest (80 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -57347,7 +57380,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1677992465 +68: Setting the LD random seed to -946539521 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57370,9 +57403,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.175 0.588 200.0 +68: Time: 0.141 0.071 199.8 68: (ns/day) (hour/ns) -68: Performance: 0.441 54.414 +68: Performance: 3.665 6.549 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57410,10 +57443,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.160 0.080 199.8 +68: Time: 0.069 0.034 199.7 68: (ns/day) (hour/ns) -68: Performance: 3.227 7.436 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (699 ms) +68: Performance: 7.522 3.191 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (161 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57440,8 +57473,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to -303630337 +68: Step 7: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -152838299 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57464,9 +57497,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.466 0.233 200.0 +68: Time: 0.031 0.016 199.2 68: (ns/day) (hour/ns) -68: Performance: 37.457 0.641 +68: Performance: 556.858 0.043 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57504,10 +57537,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.007 0.004 198.5 +68: Time: 0.010 0.005 198.7 68: (ns/day) (hour/ns) -68: Performance: 68.669 0.350 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (243 ms) +68: Performance: 52.150 0.460 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (34 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57533,7 +57566,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -287334529 +68: Setting the LD random seed to -28981573 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57556,9 +57589,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 198.2 +68: Time: 0.168 0.084 199.8 68: (ns/day) (hour/ns) -68: Performance: 86.427 0.278 +68: Performance: 3.090 7.766 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57596,9 +57629,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.337 0.169 200.0 +68: Time: 0.044 0.022 199.7 68: (ns/day) (hour/ns) -68: Performance: 1.538 15.607 +68: Performance: 11.670 2.057 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57636,9 +57669,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.886 0.443 200.0 +68: Time: 0.020 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 0.585 41.025 +68: Performance: 25.387 0.945 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57676,9 +57709,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 198.9 +68: Time: 0.021 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 60.906 0.394 +68: Performance: 24.984 0.961 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -57694,14 +57727,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 22 % of the run time was spent in pair search, +68: NOTE: 27 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 169.1 +68: Time: 0.000 0.000 174.9 68: (ns/day) (hour/ns) -68: Performance: 577.051 0.042 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (718 ms) +68: Performance: 409.941 0.059 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (152 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57727,7 +57760,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1006632389 +68: Setting the LD random seed to -16843787 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57750,9 +57783,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 198.0 +68: Time: 0.034 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 84.611 0.284 +68: Performance: 15.293 1.569 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57790,10 +57823,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 196.7 +68: Time: 0.028 0.014 199.2 68: (ns/day) (hour/ns) -68: Performance: 134.727 0.178 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (14 ms) +68: Performance: 31.098 0.772 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (45 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57819,7 +57852,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -419792978 +68: Setting the LD random seed to -348176693 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57842,9 +57875,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 197.8 +68: Time: 0.017 0.008 199.0 68: (ns/day) (hour/ns) -68: Performance: 64.535 0.372 +68: Performance: 31.191 0.769 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Input file: @@ -57864,7 +57897,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (9 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (17 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57890,7 +57923,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -88215558 +68: Setting the LD random seed to 2141716222 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57913,9 +57946,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 198.2 +68: Time: 0.015 0.008 198.9 68: (ns/day) (hour/ns) -68: Performance: 79.262 0.303 +68: Performance: 33.814 0.710 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -57953,11 +57986,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.9 +68: Time: 0.014 0.007 199.4 68: (ns/day) (hour/ns) -68: Performance: 57.739 0.416 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (15 ms) -68: [----------] 6 tests from MdrunTerminationTest (1701 ms total) +68: Performance: 37.643 0.638 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (24 ms) +68: [----------] 6 tests from MdrunTerminationTest (436 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -58021,13 +58054,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.0 +68: Time: 0.494 0.247 199.9 68: (ns/day) (hour/ns) -68: Performance: 279.785 0.086 +68: Performance: 5.944 4.037 68: trr version: GMX_trn_file (single precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (10 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (255 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -58089,13 +58122,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.8 +68: Time: 0.633 0.316 200.0 68: (ns/day) (hour/ns) -68: Performance: 286.459 0.084 +68: Performance: 4.643 5.169 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (10 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (20 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (325 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (580 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -58182,9 +58215,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 198.0 +68: Time: 0.390 0.195 199.9 68: (ns/day) (hour/ns) -68: Performance: 227.757 0.105 +68: Performance: 7.535 3.185 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58202,9 +58235,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.0 +68: Time: 0.022 0.011 199.2 68: (ns/day) (hour/ns) -68: Performance: 60.583 0.396 +68: Performance: 70.988 0.338 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58222,13 +58255,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.6 +68: Time: 0.651 0.326 200.0 68: (ns/day) (hour/ns) -68: Performance: 167.127 0.144 +68: Performance: 2.388 10.049 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (572 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -58313,9 +58346,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.0 +68: Time: 0.217 0.108 199.9 68: (ns/day) (hour/ns) -68: Performance: 277.142 0.087 +68: Performance: 13.547 1.772 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58333,9 +58366,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.5 +68: Time: 0.064 0.032 199.7 68: (ns/day) (hour/ns) -68: Performance: 171.018 0.140 +68: Performance: 24.436 0.982 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58353,13 +58386,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.0 +68: Time: 0.050 0.025 199.7 68: (ns/day) (hour/ns) -68: Performance: 176.440 0.136 +68: Performance: 31.063 0.773 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (25 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (185 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -58444,9 +58477,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.349 0.175 199.9 +68: Time: 0.022 0.011 199.6 68: (ns/day) (hour/ns) -68: Performance: 8.404 2.856 +68: Performance: 132.731 0.181 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58464,9 +58497,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 199.3 +68: Time: 0.020 0.010 199.6 68: (ns/day) (hour/ns) -68: Performance: 152.100 0.158 +68: Performance: 75.861 0.316 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58484,13 +58517,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 199.0 +68: Time: 0.074 0.037 199.7 68: (ns/day) (hour/ns) -68: Performance: 144.091 0.167 +68: Performance: 20.864 1.150 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (197 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (98 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -58575,9 +58608,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 199.0 +68: Time: 0.034 0.017 199.7 68: (ns/day) (hour/ns) -68: Performance: 316.854 0.076 +68: Performance: 86.377 0.278 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58595,9 +58628,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 199.0 +68: Time: 0.021 0.011 199.6 68: (ns/day) (hour/ns) -68: Performance: 167.162 0.144 +68: Performance: 72.242 0.332 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -58615,13 +58648,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.4 +68: Time: 0.033 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 171.243 0.140 +68: Performance: 46.607 0.515 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (25 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (58 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -58691,9 +58724,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.3 +68: Time: 0.078 0.039 199.8 68: (ns/day) (hour/ns) -68: Performance: 292.165 0.082 +68: Performance: 37.748 0.636 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58710,9 +58743,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.9 +68: Time: 0.023 0.011 199.4 68: (ns/day) (hour/ns) -68: Performance: 153.475 0.156 +68: Performance: 68.218 0.352 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58729,13 +58762,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.2 +68: Time: 0.019 0.009 199.3 68: (ns/day) (hour/ns) -68: Performance: 173.033 0.139 +68: Performance: 82.829 0.290 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (25 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (86 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -58807,9 +58840,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.9 +68: Time: 0.025 0.012 199.5 68: (ns/day) (hour/ns) -68: Performance: 292.915 0.082 +68: Performance: 118.366 0.203 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -58828,9 +58861,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 199.1 +68: Time: 0.024 0.012 199.4 68: (ns/day) (hour/ns) -68: Performance: 141.958 0.169 +68: Performance: 63.715 0.377 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -58849,13 +58882,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 198.8 +68: Time: 0.024 0.012 199.2 68: (ns/day) (hour/ns) -68: Performance: 185.745 0.129 +68: Performance: 64.952 0.370 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (25 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (51 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -58929,9 +58962,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 198.4 +68: Time: 0.075 0.037 199.8 68: (ns/day) (hour/ns) -68: Performance: 270.427 0.089 +68: Performance: 39.256 0.611 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58948,9 +58981,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.7 +68: Time: 0.040 0.020 199.7 68: (ns/day) (hour/ns) -68: Performance: 127.997 0.188 +68: Performance: 39.230 0.612 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -58967,13 +59000,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.1 +68: Time: 0.031 0.016 199.5 68: (ns/day) (hour/ns) -68: Performance: 167.677 0.143 +68: Performance: 49.444 0.485 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (94 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -59049,9 +59082,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 198.1 +68: Time: 0.085 0.042 199.8 68: (ns/day) (hour/ns) -68: Performance: 364.058 0.066 +68: Performance: 34.632 0.693 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -59070,9 +59103,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 198.8 +68: Time: 0.081 0.041 199.8 68: (ns/day) (hour/ns) -68: Performance: 182.318 0.132 +68: Performance: 19.068 1.259 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -59091,13 +59124,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 199.0 +68: Time: 0.026 0.013 199.6 68: (ns/day) (hour/ns) -68: Performance: 163.623 0.147 +68: Performance: 58.670 0.409 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (23 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (115 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -59202,9 +59235,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.6 +68: Time: 0.030 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 340.421 0.071 +68: Performance: 97.957 0.245 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59222,9 +59255,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 197.5 +68: Time: 0.021 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 174.234 0.138 +68: Performance: 72.809 0.330 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59242,13 +59275,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.0 +68: Time: 0.109 0.055 199.8 68: (ns/day) (hour/ns) -68: Performance: 170.437 0.141 +68: Performance: 14.219 1.688 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (24 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (99 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -59353,9 +59386,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.1 +68: Time: 0.044 0.022 199.5 68: (ns/day) (hour/ns) -68: Performance: 317.066 0.076 +68: Performance: 66.135 0.363 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59373,9 +59406,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.9 +68: Time: 0.037 0.019 199.3 68: (ns/day) (hour/ns) -68: Performance: 87.961 0.273 +68: Performance: 42.016 0.571 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59393,13 +59426,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.8 +68: Time: 0.031 0.016 199.4 68: (ns/day) (hour/ns) -68: Performance: 107.064 0.224 +68: Performance: 49.238 0.487 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (35 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (76 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -59504,9 +59537,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.5 +68: Time: 0.059 0.029 199.7 68: (ns/day) (hour/ns) -68: Performance: 128.678 0.187 +68: Performance: 49.983 0.480 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59524,9 +59557,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.5 +68: Time: 0.072 0.036 199.8 68: (ns/day) (hour/ns) -68: Performance: 90.296 0.266 +68: Performance: 21.558 1.113 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59544,13 +59577,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.7 +68: Time: 0.045 0.022 199.6 68: (ns/day) (hour/ns) -68: Performance: 158.417 0.151 +68: Performance: 34.768 0.690 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (38 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (105 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -59655,9 +59688,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 199.1 +68: Time: 0.063 0.032 199.8 68: (ns/day) (hour/ns) -68: Performance: 280.193 0.086 +68: Performance: 46.605 0.515 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59675,9 +59708,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 199.3 +68: Time: 0.049 0.024 199.7 68: (ns/day) (hour/ns) -68: Performance: 154.948 0.155 +68: Performance: 31.801 0.755 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -59695,13 +59728,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.9 +68: Time: 0.080 0.040 199.7 68: (ns/day) (hour/ns) -68: Performance: 171.054 0.140 +68: Performance: 19.492 1.231 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (120 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -59789,9 +59822,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.273 0.137 199.9 68: (ns/day) (hour/ns) -68: Performance: 253.033 0.095 +68: Performance: 10.739 2.235 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -59808,9 +59841,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.7 +68: Time: 0.029 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 162.814 0.147 +68: Performance: 53.267 0.451 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -59827,13 +59860,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.7 +68: Time: 0.021 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 166.233 0.144 +68: Performance: 74.683 0.321 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (25 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (181 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -59923,9 +59956,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.9 +68: Time: 0.028 0.014 199.2 68: (ns/day) (hour/ns) -68: Performance: 293.823 0.082 +68: Performance: 103.831 0.231 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -59944,9 +59977,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.6 +68: Time: 0.036 0.018 199.1 68: (ns/day) (hour/ns) -68: Performance: 173.816 0.138 +68: Performance: 43.136 0.556 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -59965,13 +59998,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 198.6 +68: Time: 0.020 0.010 199.1 68: (ns/day) (hour/ns) -68: Performance: 171.162 0.140 +68: Performance: 77.952 0.308 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (26 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (62 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -60063,9 +60096,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.1 +68: Time: 0.018 0.009 198.8 68: (ns/day) (hour/ns) -68: Performance: 244.071 0.098 +68: Performance: 163.164 0.147 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -60082,9 +60115,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.1 +68: Time: 0.019 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 129.584 0.185 +68: Performance: 83.669 0.287 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -60101,13 +60134,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.482 0.241 200.0 +68: Time: 0.019 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 3.224 7.445 +68: Performance: 82.762 0.290 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (265 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (44 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -60201,9 +60234,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.6 +68: Time: 0.018 0.009 198.6 68: (ns/day) (hour/ns) -68: Performance: 127.125 0.189 +68: Performance: 161.708 0.148 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -60222,9 +60255,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.7 +68: Time: 0.048 0.024 199.6 68: (ns/day) (hour/ns) -68: Performance: 141.215 0.170 +68: Performance: 32.373 0.741 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -60243,13 +60276,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 199.2 +68: Time: 0.044 0.022 199.5 68: (ns/day) (hour/ns) -68: Performance: 116.523 0.206 +68: Performance: 35.481 0.676 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (74 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -60400,9 +60433,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.5 +68: Time: 0.059 0.030 199.4 68: (ns/day) (hour/ns) -68: Performance: 265.200 0.090 +68: Performance: 49.661 0.483 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60422,9 +60455,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 197.5 +68: Time: 0.021 0.011 198.8 68: (ns/day) (hour/ns) -68: Performance: 162.287 0.148 +68: Performance: 73.488 0.327 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60444,13 +60477,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.1 +68: Time: 0.159 0.080 199.8 68: (ns/day) (hour/ns) -68: Performance: 138.941 0.173 +68: Performance: 9.756 2.460 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (43 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (154 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -60601,9 +60634,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.6 +68: Time: 0.027 0.014 198.8 68: (ns/day) (hour/ns) -68: Performance: 241.554 0.099 +68: Performance: 107.888 0.222 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60623,9 +60656,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 197.4 +68: Time: 0.034 0.017 199.0 68: (ns/day) (hour/ns) -68: Performance: 161.053 0.149 +68: Performance: 45.081 0.532 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60645,13 +60678,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.1 +68: Time: 0.044 0.022 199.1 68: (ns/day) (hour/ns) -68: Performance: 175.490 0.137 +68: Performance: 35.029 0.685 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (40 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (90 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -60802,9 +60835,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.8 +68: Time: 0.039 0.020 199.2 68: (ns/day) (hour/ns) -68: Performance: 221.572 0.108 +68: Performance: 74.550 0.322 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60824,9 +60857,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.5 +68: Time: 0.106 0.053 199.7 68: (ns/day) (hour/ns) -68: Performance: 147.766 0.162 +68: Performance: 14.604 1.643 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -60846,13 +60879,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.0 +68: Time: 0.047 0.024 199.2 68: (ns/day) (hour/ns) -68: Performance: 129.790 0.185 +68: Performance: 32.817 0.731 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (42 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (234 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -61003,9 +61036,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.531 0.266 199.9 +68: Time: 0.063 0.031 199.4 68: (ns/day) (hour/ns) -68: Performance: 5.526 4.343 +68: Performance: 46.719 0.514 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61025,9 +61058,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.279 0.640 200.0 +68: Time: 0.056 0.028 199.3 68: (ns/day) (hour/ns) -68: Performance: 1.216 19.742 +68: Performance: 27.613 0.869 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61047,13 +61080,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.503 0.752 200.0 +68: Time: 0.025 0.013 198.7 68: (ns/day) (hour/ns) -68: Performance: 1.035 23.199 +68: Performance: 60.940 0.394 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (1691 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (118 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -61187,9 +61220,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.270 0.635 200.0 +68: Time: 0.069 0.035 199.5 68: (ns/day) (hour/ns) -68: Performance: 2.313 10.375 +68: Performance: 42.185 0.569 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61208,9 +61241,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.460 0.730 200.0 +68: Time: 0.059 0.029 199.4 68: (ns/day) (hour/ns) -68: Performance: 1.065 22.533 +68: Performance: 26.492 0.906 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61229,13 +61262,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.263 0.631 200.0 +68: Time: 0.032 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 1.231 19.488 +68: Performance: 47.910 0.501 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (2225 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (192 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -61371,9 +61404,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.376 0.688 200.0 +68: Time: 0.020 0.010 198.4 68: (ns/day) (hour/ns) -68: Performance: 2.135 11.244 +68: Performance: 144.904 0.166 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -61394,9 +61427,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.829 0.915 200.0 +68: Time: 0.726 0.363 200.0 68: (ns/day) (hour/ns) -68: Performance: 0.850 28.226 +68: Performance: 2.143 11.200 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -61417,13 +61450,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.133 1.066 200.0 +68: Time: 0.058 0.029 199.6 68: (ns/day) (hour/ns) -68: Performance: 0.729 32.912 +68: Performance: 26.627 0.901 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (3339 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (530 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -61561,9 +61594,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.132 0.066 199.9 +68: Time: 0.212 0.106 199.8 68: (ns/day) (hour/ns) -68: Performance: 22.189 1.082 +68: Performance: 13.875 1.730 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61582,9 +61615,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.182 0.091 199.9 +68: Time: 0.029 0.014 199.4 68: (ns/day) (hour/ns) -68: Performance: 8.525 2.815 +68: Performance: 54.107 0.444 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61603,13 +61636,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.122 0.061 199.9 +68: Time: 0.025 0.013 199.1 68: (ns/day) (hour/ns) -68: Performance: 12.751 1.882 +68: Performance: 61.664 0.389 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (288 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (181 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -61749,9 +61782,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.085 0.043 199.8 +68: Time: 0.033 0.017 199.2 68: (ns/day) (hour/ns) -68: Performance: 34.384 0.698 +68: Performance: 87.446 0.274 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -61772,9 +61805,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.157 0.079 199.9 +68: Time: 0.031 0.016 199.3 68: (ns/day) (hour/ns) -68: Performance: 9.873 2.431 +68: Performance: 49.811 0.482 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -61795,14 +61828,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.092 0.046 199.8 +68: Time: 0.441 0.221 199.9 68: (ns/day) (hour/ns) -68: Performance: 16.871 1.423 +68: Performance: 3.526 6.806 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (228 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (8766 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (327 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3855 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61921,9 +61954,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.097 0.049 199.8 +68: Time: 0.028 0.014 198.6 68: (ns/day) (hour/ns) -68: Performance: 30.239 0.794 +68: Performance: 104.813 0.229 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61941,9 +61974,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.135 0.068 199.7 +68: Time: 0.028 0.014 198.7 68: (ns/day) (hour/ns) -68: Performance: 11.490 2.089 +68: Performance: 55.790 0.430 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -61961,13 +61994,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.771 0.386 200.0 +68: Time: 0.033 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 2.015 11.908 +68: Performance: 47.317 0.507 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (535 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (81 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62084,9 +62117,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.127 0.064 199.8 +68: Time: 0.037 0.019 198.9 68: (ns/day) (hour/ns) -68: Performance: 23.075 1.040 +68: Performance: 78.988 0.304 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62104,9 +62137,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.339 0.169 199.9 +68: Time: 0.084 0.042 199.5 68: (ns/day) (hour/ns) -68: Performance: 4.589 5.230 +68: Performance: 18.444 1.301 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62124,13 +62157,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.3 +68: Time: 0.029 0.015 199.0 68: (ns/day) (hour/ns) -68: Performance: 53.684 0.447 +68: Performance: 53.106 0.452 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (288 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (108 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -62247,9 +62280,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.1 +68: Time: 0.154 0.077 199.8 68: (ns/day) (hour/ns) -68: Performance: 177.544 0.135 +68: Performance: 19.097 1.257 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62267,9 +62300,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.7 +68: Time: 0.067 0.034 199.6 68: (ns/day) (hour/ns) -68: Performance: 29.841 0.804 +68: Performance: 23.030 1.042 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62287,13 +62320,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.4 +68: Time: 0.064 0.032 199.2 68: (ns/day) (hour/ns) -68: Performance: 55.992 0.429 +68: Performance: 24.356 0.985 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (78 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (209 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62410,9 +62443,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.4 +68: Time: 0.051 0.025 199.6 68: (ns/day) (hour/ns) -68: Performance: 177.339 0.135 +68: Performance: 57.798 0.415 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62430,9 +62463,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.4 +68: Time: 0.092 0.046 199.7 68: (ns/day) (hour/ns) -68: Performance: 98.642 0.243 +68: Performance: 16.899 1.420 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -62450,13 +62483,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.162 0.081 199.9 +68: Time: 0.032 0.016 198.9 68: (ns/day) (hour/ns) -68: Performance: 9.580 2.505 +68: Performance: 48.999 0.490 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (123 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (119 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62556,9 +62589,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.1 +68: Time: 0.091 0.046 197.4 68: (ns/day) (hour/ns) -68: Performance: 86.507 0.277 +68: Performance: 32.024 0.749 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62575,9 +62608,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 190.3 +68: Time: 0.028 0.014 198.7 68: (ns/day) (hour/ns) -68: Performance: 83.333 0.288 +68: Performance: 55.656 0.431 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62594,13 +62627,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.4 +68: Time: 0.026 0.013 198.7 68: (ns/day) (hour/ns) -68: Performance: 89.528 0.268 +68: Performance: 58.418 0.411 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (76 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (188 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62702,9 +62735,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.5 +68: Time: 0.148 0.074 199.8 68: (ns/day) (hour/ns) -68: Performance: 43.145 0.556 +68: Performance: 19.877 1.207 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -62723,9 +62756,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 193.1 +68: Time: 0.043 0.021 199.1 68: (ns/day) (hour/ns) -68: Performance: 89.739 0.267 +68: Performance: 36.288 0.661 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -62744,13 +62777,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.7 +68: Time: 0.030 0.015 199.1 68: (ns/day) (hour/ns) -68: Performance: 90.567 0.265 +68: Performance: 52.316 0.459 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (207 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (256 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -62854,9 +62887,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.6 +68: Time: 0.044 0.022 199.4 68: (ns/day) (hour/ns) -68: Performance: 134.130 0.179 +68: Performance: 65.853 0.364 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62873,9 +62906,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 198.0 +68: Time: 0.110 0.055 199.6 68: (ns/day) (hour/ns) -68: Performance: 104.966 0.229 +68: Performance: 14.160 1.695 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -62892,13 +62925,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.4 +68: Time: 0.081 0.041 199.6 68: (ns/day) (hour/ns) -68: Performance: 137.581 0.174 +68: Performance: 19.115 1.256 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (72 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (176 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63004,9 +63037,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.3 +68: Time: 0.031 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 63.980 0.375 +68: Performance: 94.002 0.255 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 @@ -63025,9 +63058,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.1 +68: Time: 0.023 0.011 198.2 68: (ns/day) (hour/ns) -68: Performance: 45.956 0.522 +68: Performance: 68.037 0.353 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -63046,14 +63079,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.4 +68: Time: 0.033 0.016 199.2 68: (ns/day) (hour/ns) -68: Performance: 54.280 0.442 +68: Performance: 47.403 0.506 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (93 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1476 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (92 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1232 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63129,9 +63162,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.381 0.191 199.9 68: (ns/day) (hour/ns) -68: Performance: 242.772 0.099 +68: Performance: 7.703 3.116 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63148,9 +63181,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.6 +68: Time: 0.037 0.018 199.2 68: (ns/day) (hour/ns) -68: Performance: 176.995 0.136 +68: Performance: 42.071 0.570 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63167,13 +63200,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 198.6 +68: Time: 0.027 0.014 199.5 68: (ns/day) (hour/ns) -68: Performance: 178.360 0.135 +68: Performance: 56.998 0.421 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (438 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -63249,9 +63282,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.3 +68: Time: 0.086 0.043 199.7 68: (ns/day) (hour/ns) -68: Performance: 138.655 0.173 +68: Performance: 34.235 0.701 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63270,9 +63303,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.8 +68: Time: 0.062 0.031 199.7 68: (ns/day) (hour/ns) -68: Performance: 156.697 0.153 +68: Performance: 25.242 0.951 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63291,13 +63324,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.3 +68: Time: 0.033 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 86.843 0.276 +68: Performance: 46.923 0.511 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (110 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -63381,9 +63414,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 199.5 +68: Time: 0.034 0.017 199.5 68: (ns/day) (hour/ns) -68: Performance: 112.596 0.213 +68: Performance: 87.387 0.275 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63400,9 +63433,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.088 0.044 199.8 +68: Time: 0.052 0.026 199.6 68: (ns/day) (hour/ns) -68: Performance: 17.668 1.358 +68: Performance: 30.075 0.798 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63419,13 +63452,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.6 +68: Time: 0.304 0.152 199.9 68: (ns/day) (hour/ns) -68: Performance: 136.464 0.176 +68: Performance: 5.119 4.689 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (75 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (210 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -63511,9 +63544,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 198.9 +68: Time: 0.023 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 262.533 0.091 +68: Performance: 125.282 0.192 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63532,9 +63565,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 198.9 +68: Time: 0.018 0.009 199.2 68: (ns/day) (hour/ns) -68: Performance: 142.212 0.169 +68: Performance: 85.489 0.281 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63553,13 +63586,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.6 +68: Time: 0.037 0.018 199.4 68: (ns/day) (hour/ns) -68: Performance: 114.922 0.209 +68: Performance: 42.094 0.570 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (55 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -63633,9 +63666,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.4 +68: Time: 0.092 0.046 199.8 68: (ns/day) (hour/ns) -68: Performance: 201.149 0.119 +68: Performance: 31.758 0.756 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63652,9 +63685,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.8 +68: Time: 0.072 0.036 199.8 68: (ns/day) (hour/ns) -68: Performance: 54.861 0.437 +68: Performance: 21.601 1.111 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63671,13 +63704,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.6 +68: Time: 0.036 0.018 198.9 68: (ns/day) (hour/ns) -68: Performance: 54.346 0.442 +68: Performance: 42.385 0.566 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (47 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (123 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -63753,9 +63786,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.6 +68: Time: 0.063 0.032 199.7 68: (ns/day) (hour/ns) -68: Performance: 129.528 0.185 +68: Performance: 46.402 0.517 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63774,9 +63807,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.5 +68: Time: 0.041 0.021 199.5 68: (ns/day) (hour/ns) -68: Performance: 99.040 0.242 +68: Performance: 37.662 0.637 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -63795,13 +63828,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.3 +68: Time: 0.040 0.020 199.6 68: (ns/day) (hour/ns) -68: Performance: 69.848 0.344 +68: Performance: 39.176 0.613 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (40 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (89 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -63875,9 +63908,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.067 0.034 199.9 +68: Time: 0.066 0.033 199.7 68: (ns/day) (hour/ns) -68: Performance: 43.605 0.550 +68: Performance: 44.653 0.537 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63894,9 +63927,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.160 0.080 199.9 +68: Time: 0.049 0.025 199.7 68: (ns/day) (hour/ns) -68: Performance: 9.736 2.465 +68: Performance: 31.402 0.764 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -63913,13 +63946,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.077 0.039 199.8 +68: Time: 0.031 0.015 199.3 68: (ns/day) (hour/ns) -68: Performance: 20.120 1.193 +68: Performance: 50.252 0.478 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (163 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (99 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63995,9 +64028,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.117 0.559 200.0 +68: Time: 0.062 0.031 199.7 68: (ns/day) (hour/ns) -68: Performance: 2.629 9.129 +68: Performance: 47.080 0.510 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -64016,9 +64049,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.168 0.584 200.0 +68: Time: 0.047 0.024 199.5 68: (ns/day) (hour/ns) -68: Performance: 1.332 18.018 +68: Performance: 32.938 0.729 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -64037,14 +64070,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.683 0.341 200.0 +68: Time: 0.092 0.046 199.5 68: (ns/day) (hour/ns) -68: Performance: 2.277 10.539 +68: Performance: 16.892 1.421 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (1512 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1941 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (128 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1256 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64131,9 +64164,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.655 0.328 200.0 +68: Time: 0.057 0.029 199.6 68: (ns/day) (hour/ns) -68: Performance: 4.482 5.355 +68: Performance: 51.159 0.469 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64151,9 +64184,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.641 0.320 200.0 +68: Time: 0.049 0.025 199.4 68: (ns/day) (hour/ns) -68: Performance: 2.427 9.889 +68: Performance: 31.639 0.759 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64171,13 +64204,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.646 0.323 200.0 +68: Time: 0.066 0.033 199.7 68: (ns/day) (hour/ns) -68: Performance: 2.409 9.965 +68: Performance: 23.583 1.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (1054 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (107 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64262,9 +64295,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.051 0.526 200.0 +68: Time: 0.120 0.060 199.8 68: (ns/day) (hour/ns) -68: Performance: 2.794 8.590 +68: Performance: 24.459 0.981 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64282,9 +64315,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.320 0.160 200.0 +68: Time: 0.071 0.036 199.8 68: (ns/day) (hour/ns) -68: Performance: 4.854 4.945 +68: Performance: 21.843 1.099 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -64302,14 +64335,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.016 0.008 199.1 +68: Time: 0.192 0.096 199.8 68: (ns/day) (hour/ns) -68: Performance: 94.800 0.253 +68: Performance: 8.105 2.961 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (829 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (1883 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (215 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (323 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64385,9 +64418,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 198.2 +68: Time: 0.155 0.077 199.8 68: (ns/day) (hour/ns) -68: Performance: 252.256 0.095 +68: Performance: 18.988 1.264 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64404,9 +64437,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 198.2 +68: Time: 0.120 0.060 199.7 68: (ns/day) (hour/ns) -68: Performance: 145.758 0.165 +68: Performance: 12.937 1.855 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64423,13 +64456,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.018 199.4 +68: Time: 0.019 0.010 198.3 68: (ns/day) (hour/ns) -68: Performance: 44.191 0.543 +68: Performance: 80.400 0.299 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (173 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64503,9 +64536,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.005 198.2 +68: Time: 0.121 0.061 199.8 68: (ns/day) (hour/ns) -68: Performance: 268.038 0.090 +68: Performance: 24.162 0.993 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64522,9 +64555,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.014 0.007 198.6 +68: Time: 0.021 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 107.587 0.223 +68: Performance: 73.739 0.325 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64541,13 +64574,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.011 0.006 197.6 +68: Time: 0.020 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 133.668 0.180 +68: Performance: 76.842 0.312 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (30 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (96 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -64631,9 +64664,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.005 197.8 +68: Time: 0.020 0.010 198.7 68: (ns/day) (hour/ns) -68: Performance: 318.328 0.075 +68: Performance: 145.920 0.164 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64650,9 +64683,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.009 0.004 197.8 +68: Time: 0.020 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 180.223 0.133 +68: Performance: 78.191 0.307 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64669,13 +64702,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.008 0.004 198.4 +68: Time: 0.022 0.011 198.7 68: (ns/day) (hour/ns) -68: Performance: 185.323 0.130 +68: Performance: 70.344 0.341 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (23 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (45 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -64759,9 +64792,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.0 +68: Time: 0.022 0.011 198.8 68: (ns/day) (hour/ns) -68: Performance: 294.977 0.081 +68: Performance: 134.846 0.178 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64778,9 +64811,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.7 +68: Time: 0.020 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 160.396 0.150 +68: Performance: 78.486 0.306 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64797,13 +64830,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.7 +68: Time: 0.025 0.012 199.4 68: (ns/day) (hour/ns) -68: Performance: 161.700 0.148 +68: Performance: 62.364 0.385 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (25 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (51 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -64877,9 +64910,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.0 +68: Time: 0.027 0.014 199.5 68: (ns/day) (hour/ns) -68: Performance: 231.471 0.104 +68: Performance: 108.045 0.222 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64896,9 +64929,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.5 +68: Time: 0.064 0.032 199.7 68: (ns/day) (hour/ns) -68: Performance: 92.590 0.259 +68: Performance: 24.213 0.991 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -64915,13 +64948,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.0 +68: Time: 0.030 0.015 198.7 68: (ns/day) (hour/ns) -68: Performance: 125.718 0.191 +68: Performance: 51.164 0.469 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (81 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -64995,9 +65028,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.008 199.5 +68: Time: 0.029 0.014 199.5 68: (ns/day) (hour/ns) -68: Performance: 195.023 0.123 +68: Performance: 102.707 0.234 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65014,9 +65047,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.3 +68: Time: 0.036 0.018 199.7 68: (ns/day) (hour/ns) -68: Performance: 134.694 0.178 +68: Performance: 43.216 0.555 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65033,13 +65066,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.015 0.007 199.2 +68: Time: 0.050 0.025 198.9 68: (ns/day) (hour/ns) -68: Performance: 106.296 0.226 +68: Performance: 31.082 0.772 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (33 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (77 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -65115,9 +65148,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.008 199.5 +68: Time: 0.107 0.053 199.8 68: (ns/day) (hour/ns) -68: Performance: 174.141 0.138 +68: Performance: 27.499 0.873 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65134,9 +65167,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.012 0.006 199.3 +68: Time: 0.103 0.051 199.6 68: (ns/day) (hour/ns) -68: Performance: 129.311 0.186 +68: Performance: 15.101 1.589 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65153,14 +65186,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.3 +68: Time: 0.020 0.010 198.9 68: (ns/day) (hour/ns) -68: Performance: 77.562 0.309 +68: Performance: 77.849 0.308 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (36 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (234 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (147 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (674 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65244,9 +65277,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.6 +68: Time: 0.026 0.013 199.0 68: (ns/day) (hour/ns) -68: Performance: 109.419 0.219 +68: Performance: 112.082 0.214 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65263,9 +65296,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.006 199.2 +68: Time: 0.035 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 122.553 0.196 +68: Performance: 44.694 0.537 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65282,14 +65315,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.013 0.007 198.7 +68: Time: 0.094 0.047 199.5 68: (ns/day) (hour/ns) -68: Performance: 115.247 0.208 +68: Performance: 16.591 1.447 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (39 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (98 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (98 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65394,9 +65427,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 199.2 +68: Time: 1.138 0.569 200.0 68: (ns/day) (hour/ns) -68: Performance: 85.313 0.281 +68: Performance: 2.580 9.301 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65414,9 +65447,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.6 +68: Time: 0.036 0.018 199.2 68: (ns/day) (hour/ns) -68: Performance: 83.927 0.286 +68: Performance: 42.689 0.562 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65434,13 +65467,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.1 +68: Time: 0.031 0.015 199.1 68: (ns/day) (hour/ns) -68: Performance: 79.510 0.302 +68: Performance: 50.340 0.477 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (50 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (682 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -65543,9 +65576,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.022 199.6 +68: Time: 0.033 0.017 199.4 68: (ns/day) (hour/ns) -68: Performance: 65.545 0.366 +68: Performance: 88.304 0.272 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65563,9 +65596,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.041 0.020 199.6 +68: Time: 0.039 0.020 199.4 68: (ns/day) (hour/ns) -68: Performance: 37.995 0.632 +68: Performance: 39.774 0.603 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -65583,18 +65616,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.020 199.3 +68: Time: 0.033 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 39.599 0.606 +68: Performance: 47.235 0.508 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (75 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (126 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (71 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (754 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -1921026065 +68: Setting the AWH bias MC random seed to -1354960038 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65625,7 +65658,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 1895366583 +68: Setting the AWH bias MC random seed to -143770659 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65710,9 +65743,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.929 0.464 200.0 +68: Time: 0.302 0.151 199.8 68: (ns/day) (hour/ns) -68: Performance: 3.162 7.589 +68: Performance: 9.711 2.471 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65729,9 +65762,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.075 0.037 199.7 +68: Time: 0.145 0.073 199.6 68: (ns/day) (hour/ns) -68: Performance: 20.820 1.153 +68: Performance: 10.693 2.244 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65748,15 +65781,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.0 +68: Time: 0.045 0.023 198.6 68: (ns/day) (hour/ns) -68: Performance: 33.326 0.720 +68: Performance: 34.285 0.700 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (744 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (295 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -67764355 +68: Setting the AWH bias MC random seed to 968323583 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65787,7 +65820,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -151794500 +68: Setting the AWH bias MC random seed to -35660039 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65872,9 +65905,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 198.7 +68: Time: 0.323 0.161 199.8 68: (ns/day) (hour/ns) -68: Performance: 141.890 0.169 +68: Performance: 9.100 2.637 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65891,9 +65924,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.2 +68: Time: 0.315 0.158 199.7 68: (ns/day) (hour/ns) -68: Performance: 65.165 0.368 +68: Performance: 4.926 4.872 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -65910,14 +65943,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.024 199.2 +68: Time: 0.045 0.023 199.0 68: (ns/day) (hour/ns) -68: Performance: 32.797 0.732 +68: Performance: 34.257 0.701 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (86 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (831 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (383 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (679 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -66015,9 +66048,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.6 +68: Time: 0.294 0.147 199.9 68: (ns/day) (hour/ns) -68: Performance: 93.645 0.256 +68: Performance: 9.980 2.405 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -66034,9 +66067,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.6 +68: Time: 0.090 0.045 199.8 68: (ns/day) (hour/ns) -68: Performance: 69.327 0.346 +68: Performance: 17.272 1.390 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread @@ -66053,14 +66086,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.9 +68: Time: 0.042 0.021 198.8 68: (ns/day) (hour/ns) -68: Performance: 76.257 0.315 +68: Performance: 36.462 0.658 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (73 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (73 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (271 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (271 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -66092,7 +66125,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -98566145 +68: Setting the LD random seed to 2076089471 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66119,11 +66152,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 198.7 +68: Time: 0.016 0.008 198.7 68: (ns/day) (hour/ns) -68: Performance: 20.192 1.189 +68: Performance: 21.697 1.106 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (15 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -66153,7 +66186,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -4334618 +68: Setting the LD random seed to -128974980 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66180,11 +66213,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.8 +68: Time: 0.024 0.012 199.1 68: (ns/day) (hour/ns) -68: Performance: 33.827 0.709 +68: Performance: 14.511 1.654 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (9 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (18 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -66220,7 +66253,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -655783 +68: Setting the LD random seed to -545297937 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66247,17 +66280,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 197.9 +68: Time: 0.017 0.009 198.2 68: (ns/day) (hour/ns) -68: Performance: 33.971 0.706 +68: Performance: 19.839 1.210 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (10 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (34 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (17 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (51 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (17481 ms total) +68: [==========] 76 tests from 13 test suites ran. (11690 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 17.50 sec +68/92 Test #68: MdrunIOTests .............................. Passed 11.71 sec test 69 Start 69: MdrunTestsOneRank @@ -66309,7 +66342,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -692207745 +69: Setting the LD random seed to 1967058727 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66353,13 +66386,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 37 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.193 0.097 199.8 +69: Time: 0.523 0.261 199.9 69: (ns/day) (hour/ns) -69: Performance: 13.407 1.790 +69: Performance: 4.957 4.841 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -66385,15 +66418,12 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 70 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.354 0.177 199.9 +69: Time: 0.487 0.244 199.9 69: (ns/day) (hour/ns) -69: Performance: 7.316 3.281 -69: [ OK ] CompelTest.SwapCanRun (644 ms) -69: [----------] 1 test from CompelTest (644 ms total) +69: Performance: 5.317 4.514 +69: [ OK ] CompelTest.SwapCanRun (833 ms) +69: [----------] 1 test from CompelTest (833 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -66436,14 +66466,11 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 23 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.5 +69: Time: 0.002 0.001 197.0 69: (ns/day) (hour/ns) -69: Performance: 288.525 0.083 -69: Setting the LD random seed to -1652664353 +69: Performance: 87.597 0.274 +69: Setting the LD random seed to -8491081 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66452,7 +66479,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -66497,10 +66524,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.1 +69: Time: 0.000 0.000 187.0 69: (ns/day) (hour/ns) -69: Performance: 373.981 0.064 -69: Setting the LD random seed to -1126173011 +69: Performance: 436.086 0.055 +69: Setting the LD random seed to -12653577 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66509,7 +66536,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -66550,14 +66577,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.2 +69: Time: 0.000 0.000 185.8 69: (ns/day) (hour/ns) -69: Performance: 372.444 0.064 -69: Setting the LD random seed to -46399557 +69: Performance: 389.664 0.062 +69: Setting the LD random seed to 1272971263 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66607,14 +66634,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.9 +69: Time: 0.000 0.000 186.7 69: (ns/day) (hour/ns) -69: Performance: 359.512 0.067 -69: Setting the LD random seed to -1229 +69: Performance: 359.155 0.067 +69: Setting the LD random seed to -335679627 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66623,7 +66650,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66664,14 +66691,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 13 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.9 +69: Time: 0.000 0.000 187.3 69: (ns/day) (hour/ns) -69: Performance: 337.419 0.071 -69: Setting the LD random seed to -2117345379 +69: Performance: 353.549 0.068 +69: Setting the LD random seed to -308166657 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66680,7 +66707,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (32 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66721,14 +66748,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 24 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.1 +69: Time: 0.000 0.000 186.4 69: (ns/day) (hour/ns) -69: Performance: 324.720 0.074 -69: Setting the LD random seed to -78381058 +69: Performance: 378.671 0.063 +69: Setting the LD random seed to -1107955969 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66737,8 +66764,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -69: [----------] 6 tests from BondedInteractionsTest (58 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +69: [----------] 6 tests from BondedInteractionsTest (40 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66778,22 +66805,22 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 162.2 +69: Time: 0.000 0.000 163.6 69: (ns/day) (hour/ns) -69: Performance: 696.230 0.034 +69: Performance: 716.182 0.034 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1509949351 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1242103823 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to 1601961399 +69: Setting gen_seed to -265218 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66822,7 +66849,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -806416483 +69: Setting the LD random seed to -134284433 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66843,12 +66870,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.112 0.056 199.8 +69: Time: 0.062 0.031 199.4 69: (ns/day) (hour/ns) -69: Performance: 64.615 0.371 +69: Performance: 116.482 0.206 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (323 ms) -69: [----------] 2 tests from BoxDeformationTest (329 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (273 ms) +69: [----------] 2 tests from BoxDeformationTest (281 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -66898,7 +66925,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -51647682 +69: Setting the LD random seed to -73426499 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66938,12 +66965,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.348 0.174 199.9 +69: Time: 0.422 0.211 199.9 69: (ns/day) (hour/ns) -69: Performance: 10.933 2.195 +69: Performance: 9.008 2.664 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (605 ms) -69: [----------] 1 test from PositionRestraintCommTest (605 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (528 ms) +69: [----------] 1 test from PositionRestraintCommTest (528 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66982,7 +67009,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -172591105 +69: Setting the LD random seed to -1347141731 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67005,9 +67032,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.039 0.020 199.5 +69: Time: 0.034 0.017 199.2 69: (ns/day) (hour/ns) -69: Performance: 22.059 1.088 +69: Performance: 25.213 0.952 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67043,7 +67070,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1082230785 +69: Setting the LD random seed to -168112134 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67066,9 +67093,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.009 0.005 197.0 +69: Time: 0.023 0.012 198.9 69: (ns/day) (hour/ns) -69: Performance: 94.737 0.253 +69: Performance: 36.685 0.654 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -67076,7 +67103,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (362 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (389 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -67113,7 +67140,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1403323601 +69: Setting the LD random seed to -52576273 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67136,9 +67163,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.006 198.6 +69: Time: 0.030 0.015 199.1 69: (ns/day) (hour/ns) -69: Performance: 67.998 0.353 +69: Performance: 28.725 0.835 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67176,7 +67203,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -148014120 +69: Setting the LD random seed to 1336388459 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67199,17 +67226,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 197.4 +69: Time: 0.039 0.020 199.2 69: (ns/day) (hour/ns) -69: Performance: 85.212 0.282 +69: Performance: 21.862 1.098 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (37 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (399 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (73 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (463 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -67241,7 +67268,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -134283281 +69: Setting the LD random seed to -4237357 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67258,9 +67285,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.6 +69: Time: 0.051 0.026 199.3 69: (ns/day) (hour/ns) -69: Performance: 59.881 0.401 +69: Performance: 16.808 1.428 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67291,7 +67318,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -335586582 +69: Setting the LD random seed to -16779137 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67308,17 +67335,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 198.4 +69: Time: 0.796 0.398 199.9 69: (ns/day) (hour/ns) -69: Performance: 60.661 0.396 +69: Performance: 1.085 22.121 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (26 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (26 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (440 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (440 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -67398,12 +67425,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.005 197.6 +69: Time: 0.490 0.245 199.9 69: (ns/day) (hour/ns) -69: Performance: 143.060 0.168 +69: Performance: 3.176 7.558 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (15 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (255 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -67480,12 +67507,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.009 0.005 196.7 +69: Time: 0.053 0.027 199.3 69: (ns/day) (hour/ns) -69: Performance: 165.810 0.145 +69: Performance: 28.987 0.828 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (14 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (53 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -67563,12 +67590,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 198.2 +69: Time: 0.047 0.024 199.2 69: (ns/day) (hour/ns) -69: Performance: 103.006 0.233 +69: Performance: 32.615 0.736 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (17 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (39 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -67646,12 +67673,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.055 0.027 199.5 +69: Time: 0.029 0.014 198.6 69: (ns/day) (hour/ns) -69: Performance: 28.431 0.844 +69: Performance: 54.041 0.444 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (39 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (30 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67728,12 +67755,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.005 197.6 +69: Time: 0.023 0.012 198.7 69: (ns/day) (hour/ns) -69: Performance: 144.154 0.166 +69: Performance: 66.465 0.361 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (16 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (26 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -67810,12 +67837,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.006 198.0 +69: Time: 0.024 0.012 198.6 69: (ns/day) (hour/ns) -69: Performance: 130.397 0.184 +69: Performance: 63.514 0.378 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (27 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -67888,12 +67915,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 197.1 +69: Time: 0.051 0.026 199.2 69: (ns/day) (hour/ns) -69: Performance: 157.105 0.153 +69: Performance: 30.399 0.789 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (18 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (43 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67966,12 +67993,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.011 0.006 197.3 +69: Time: 0.020 0.010 198.1 69: (ns/day) (hour/ns) -69: Performance: 139.684 0.172 +69: Performance: 76.900 0.312 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (18 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (29 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -68042,12 +68069,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.3 +69: Time: 0.039 0.019 199.5 69: (ns/day) (hour/ns) -69: Performance: 114.764 0.209 +69: Performance: 40.052 0.599 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (36 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (67 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -68118,12 +68145,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.010 198.8 +69: Time: 0.025 0.012 199.1 69: (ns/day) (hour/ns) -69: Performance: 76.398 0.314 +69: Performance: 63.135 0.380 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (39 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (42 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -68194,13 +68221,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.016 0.008 199.0 +69: Time: 0.024 0.012 198.9 69: (ns/day) (hour/ns) -69: Performance: 98.350 0.244 +69: Performance: 63.298 0.379 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (35 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (273 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (47 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (662 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -68247,7 +68274,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -68223383 +69: Setting gen_seed to -1187647747 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68256,11 +68283,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.009 0.005 197.8 +69: Time: 0.033 0.016 199.3 69: (ns/day) (hour/ns) -69: Performance: 328.101 0.073 +69: Performance: 95.323 0.252 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (10 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (21 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -68304,7 +68331,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -289407301 +69: Setting gen_seed to -138744487 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68313,11 +68340,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 198.0 +69: Time: 0.014 0.007 198.5 69: (ns/day) (hour/ns) -69: Performance: 303.889 0.079 +69: Performance: 222.551 0.108 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (13 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -68362,7 +68389,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -28842177 +69: Setting gen_seed to -37924966 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68371,11 +68398,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 198.0 +69: Time: 0.019 0.010 198.9 69: (ns/day) (hour/ns) -69: Performance: 309.969 0.077 +69: Performance: 160.152 0.150 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (9 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (21 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -68419,7 +68446,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -537051537 +69: Setting gen_seed to -4459010 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68428,19 +68455,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 197.9 +69: Time: 0.021 0.010 199.1 69: (ns/day) (hour/ns) -69: Performance: 314.983 0.076 +69: Performance: 149.366 0.161 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (9 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (40 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (16 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (73 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (2568 ms total) +69: [==========] 29 tests from 8 test suites ran. (4287 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 2.58 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 4.30 sec test 70 Start 70: MdrunTestsTwoRanks @@ -68492,7 +68519,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -285288330 +70: Setting the LD random seed to -101064897 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68539,15 +68566,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.5%. -70: The balanceable part of the MD step is 18%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.6%. +70: Average load imbalance: 2.9%. +70: The balanceable part of the MD step is 19%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.5%. +70: 70: +70: NOTE: 6 % of the run time was spent in domain decomposition, +70: 22 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.261 0.315 399.9 +70: Time: 0.416 0.104 399.6 70: (ns/day) (hour/ns) -70: Performance: 4.110 5.839 +70: Performance: 12.459 1.926 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -68573,12 +68604,15 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 11 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.282 0.321 399.9 +70: Time: 0.390 0.098 399.6 70: (ns/day) (hour/ns) -70: Performance: 4.041 5.939 -70: [ OK ] CompelTest.SwapCanRun (957 ms) -70: [----------] 1 test from CompelTest (957 ms total) +70: Performance: 13.270 1.809 +70: [ OK ] CompelTest.SwapCanRun (580 ms) +70: [----------] 1 test from CompelTest (580 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -68621,15 +68655,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 16 % of the run time was spent in pair search, +70: NOTE: 17 % of the run time was spent in domain decomposition, +70: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 378.5 +70: Time: 0.001 0.000 381.1 70: (ns/day) (hour/ns) -70: Performance: 213.735 0.112 -70: Setting the LD random seed to 2110258901 +70: Performance: 260.805 0.092 +70: Setting the LD random seed to 1853849502 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68638,7 +68672,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (17 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (10 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -68679,15 +68713,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, +70: NOTE: 21 % of the run time was spent in domain decomposition, 70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 378.0 +70: Time: 0.001 0.000 379.7 70: (ns/day) (hour/ns) -70: Performance: 246.187 0.097 -70: Setting the LD random seed to 1994325739 +70: Performance: 312.134 0.077 +70: Setting the LD random seed to -204251137 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68696,7 +68730,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -68737,15 +68771,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 19 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 381.6 +70: Time: 0.001 0.000 383.8 70: (ns/day) (hour/ns) -70: Performance: 193.325 0.124 -70: Setting the LD random seed to -411577489 +70: Performance: 240.310 0.100 +70: Setting the LD random seed to -866130321 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68754,7 +68788,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (10 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -68795,15 +68829,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 26 % of the run time was spent in domain decomposition, -70: 12 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 374.6 +70: Time: 0.001 0.000 379.9 70: (ns/day) (hour/ns) -70: Performance: 260.336 0.092 -70: Setting the LD random seed to -612370595 +70: Performance: 314.709 0.076 +70: Setting the LD random seed to -1342267649 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68812,7 +68846,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (11 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -68853,15 +68887,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 26 % of the run time was spent in domain decomposition, -70: 14 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 24 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 377.4 +70: Time: 0.002 0.000 383.7 70: (ns/day) (hour/ns) -70: Performance: 223.765 0.107 -70: Setting the LD random seed to -67174465 +70: Performance: 208.869 0.115 +70: Setting the LD random seed to -13902857 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68911,15 +68945,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 12 % of the run time was spent in pair search, +70: NOTE: 20 % of the run time was spent in domain decomposition, +70: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 375.3 +70: Time: 0.001 0.000 381.5 70: (ns/day) (hour/ns) -70: Performance: 248.296 0.097 -70: Setting the LD random seed to 2147377150 +70: Performance: 294.027 0.082 +70: Setting the LD random seed to 657184613 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68929,7 +68963,7 @@ 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -70: [----------] 6 tests from BondedInteractionsTest (59 ms total) +70: [----------] 6 tests from BondedInteractionsTest (45 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -68965,27 +68999,27 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 28 % of the run time was spent in domain decomposition, -70: 18 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 21 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 323.8 +70: Time: 0.001 0.000 316.3 70: (ns/day) (hour/ns) -70: Performance: 657.393 0.037 +70: Performance: 419.188 0.057 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1971248094 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1985998808 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -1222403 +70: Setting gen_seed to 1608502683 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (15 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (11 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -69014,7 +69048,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -53240321 +70: Setting the LD random seed to 1826577387 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69037,18 +69071,18 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.3%. -70: The balanceable part of the MD step is 25%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.1%. +70: Average load imbalance: 1.2%. +70: The balanceable part of the MD step is 55%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.7%. 70: 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.328 0.082 399.7 +70: Time: 0.092 0.023 393.7 70: (ns/day) (hour/ns) -70: Performance: 44.256 0.542 +70: Performance: 155.938 0.154 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (354 ms) -70: [----------] 2 tests from BoxDeformationTest (369 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (282 ms) +70: [----------] 2 tests from BoxDeformationTest (293 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -69098,7 +69132,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -446561 +70: Setting the LD random seed to -277504021 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69137,16 +69171,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 40 % of the run time was spent communicating energies, +70: NOTE: 24 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.757 0.189 399.9 +70: Time: 0.417 0.104 399.6 70: (ns/day) (hour/ns) -70: Performance: 10.036 2.391 +70: Performance: 18.217 1.317 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (494 ms) -70: [----------] 1 test from PositionRestraintCommTest (494 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (405 ms) +70: [----------] 1 test from PositionRestraintCommTest (405 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -69185,7 +69219,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -285475226 +70: Setting the LD random seed to 2009000949 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69207,13 +69241,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.006 394.0 +70: Time: 0.074 0.019 397.2 70: (ns/day) (hour/ns) -70: Performance: 68.139 0.352 +70: Performance: 23.282 1.031 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69249,7 +69283,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 1000329721 +70: Setting the LD random seed to -168249603 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69271,13 +69305,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 41 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.027 0.007 395.5 +70: Time: 0.037 0.009 394.0 70: (ns/day) (hour/ns) -70: Performance: 63.224 0.380 +70: Performance: 45.673 0.525 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -69285,7 +69319,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (354 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (397 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -69322,7 +69356,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1081691649 +70: Setting the LD random seed to -84410433 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69344,13 +69378,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 37 % of the run time was spent communicating energies, +70: NOTE: 40 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.022 0.006 393.4 +70: Time: 0.039 0.010 393.4 70: (ns/day) (hour/ns) -70: Performance: 78.497 0.306 +70: Performance: 43.532 0.551 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69388,7 +69422,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -308340756 +70: Setting the LD random seed to 2112273273 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69410,21 +69444,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 43 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.243 0.061 399.4 +70: Time: 0.043 0.011 397.5 70: (ns/day) (hour/ns) -70: Performance: 7.105 3.378 +70: Performance: 39.533 0.607 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (96 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (451 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (56 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (454 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -69456,7 +69490,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -6292481 +70: Setting the LD random seed to 1073240948 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69472,13 +69506,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 50 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.036 0.009 396.0 +70: Time: 1.437 0.360 399.8 70: (ns/day) (hour/ns) -70: Performance: 47.062 0.510 +70: Performance: 1.202 19.972 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69509,7 +69543,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -13664259 +70: Setting the LD random seed to -669833 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69525,21 +69559,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 50 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.150 0.038 399.0 +70: Time: 0.650 0.162 399.8 70: (ns/day) (hour/ns) -70: Performance: 11.484 2.090 +70: Performance: 2.659 9.027 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (66 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (66 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (608 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (608 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -69621,27 +69655,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 12.2%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.3%. +70: Average load imbalance: 11.8%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.9%. 70: -70: NOTE: 5.3 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: 70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.124 0.031 398.9 +70: Time: 0.198 0.050 399.1 70: (ns/day) (hour/ns) -70: Performance: 24.989 0.960 +70: Performance: 15.706 1.528 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (45 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (62 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -69720,11 +69748,11 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 17.8%. -70: The balanceable part of the MD step is 39%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.0%. +70: Average load imbalance: 22.9%. +70: The balanceable part of the MD step is 38%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 8.8%. 70: -70: NOTE: 7.0 % of the available CPU time was lost due to load imbalance +70: NOTE: 8.8 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); @@ -69735,12 +69763,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.231 0.058 399.4 +70: Time: 0.395 0.099 399.5 70: (ns/day) (hour/ns) -70: Performance: 13.449 1.784 +70: Performance: 7.861 3.053 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (69 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (116 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -69820,27 +69848,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 14.5%. -70: The balanceable part of the MD step is 40%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.9%. +70: Average load imbalance: 12.7%. +70: The balanceable part of the MD step is 2%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.3%. 70: -70: NOTE: 5.9 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.006 394.6 +70: Time: 0.206 0.052 399.0 70: (ns/day) (hour/ns) -70: Performance: 129.122 0.186 +70: Performance: 15.096 1.590 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (18 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (65 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -69920,27 +69942,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 12.2%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.9%. +70: Average load imbalance: 1.4%. +70: The balanceable part of the MD step is 48%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.7%. 70: -70: NOTE: 5.9 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 41 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.006 396.2 +70: Time: 0.152 0.038 398.5 70: (ns/day) (hour/ns) -70: Performance: 119.664 0.201 +70: Performance: 20.417 1.175 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (75 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -70019,21 +70035,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 3.9%. -70: The balanceable part of the MD step is 37%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 1.4%. +70: Average load imbalance: 11.7%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 5.2%. 70: +70: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 50 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.020 0.005 395.9 +70: Time: 0.446 0.112 399.6 70: (ns/day) (hour/ns) -70: Performance: 156.295 0.154 +70: Performance: 6.973 3.442 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (14 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (123 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -70109,16 +70131,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.006 397.1 +70: Time: 0.043 0.011 397.9 70: (ns/day) (hour/ns) -70: Performance: 127.367 0.188 +70: Performance: 72.375 0.332 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (25 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -70190,16 +70212,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.340 0.085 399.8 +70: Time: 0.048 0.012 397.1 70: (ns/day) (hour/ns) -70: Performance: 9.133 2.628 +70: Performance: 64.253 0.374 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (97 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (47 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -70271,16 +70293,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.007 397.7 +70: Time: 0.310 0.078 399.7 70: (ns/day) (hour/ns) -70: Performance: 105.118 0.228 +70: Performance: 10.020 2.395 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (19 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (125 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -70350,16 +70372,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 397.7 +70: Time: 0.237 0.060 397.4 70: (ns/day) (hour/ns) -70: Performance: 100.898 0.238 +70: Performance: 13.039 1.841 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (35 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (114 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -70429,16 +70451,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 44 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.007 397.6 +70: Time: 0.094 0.024 399.0 70: (ns/day) (hour/ns) -70: Performance: 106.529 0.225 +70: Performance: 33.055 0.726 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (36 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (54 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -70508,17 +70530,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 42 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.005 396.8 +70: Time: 0.187 0.047 399.5 70: (ns/day) (hour/ns) -70: Performance: 144.215 0.166 +70: Performance: 16.637 1.443 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (33 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (407 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (97 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (908 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -70565,7 +70587,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1092618251 +70: Setting gen_seed to 1610459100 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70576,20 +70598,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 10.9%. -70: The balanceable part of the MD step is 33%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.6%. +70: Average load imbalance: 9.5%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.0%. 70: 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.006 396.9 +70: Time: 0.193 0.048 399.5 70: (ns/day) (hour/ns) -70: Performance: 271.389 0.088 +70: Performance: 32.198 0.745 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (11 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (53 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -70633,7 +70655,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 1551892176 +70: Setting gen_seed to 1069150975 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70644,20 +70666,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.3%. -70: The balanceable part of the MD step is 32%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.7%. +70: Average load imbalance: 8.8%. +70: The balanceable part of the MD step is 41%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.6%. 70: 70: 70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.008 396.4 +70: Time: 0.058 0.014 398.2 70: (ns/day) (hour/ns) -70: Performance: 193.641 0.124 +70: Performance: 107.410 0.223 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (14 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (36 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -70702,7 +70724,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 1736318383 +70: Setting gen_seed to 1416605671 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70713,20 +70735,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 8.4%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.7%. +70: Average load imbalance: 5.7%. +70: The balanceable part of the MD step is 46%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.6%. 70: 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 49 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.082 0.021 398.7 +70: Time: 0.240 0.060 399.4 70: (ns/day) (hour/ns) -70: Performance: 75.553 0.318 +70: Performance: 25.900 0.927 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (26 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (67 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -70770,7 +70792,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -67109382 +70: Setting gen_seed to -82051185 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70781,28 +70803,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 8.4%. -70: The balanceable part of the MD step is 47%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.9%. +70: Average load imbalance: 0.5%. +70: The balanceable part of the MD step is 13%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.1%. 70: 70: -70: NOTE: 43 % of the run time was spent communicating energies, +70: NOTE: 50 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.020 0.005 394.6 +70: Time: 0.271 0.068 399.6 70: (ns/day) (hour/ns) -70: Performance: 301.021 0.080 +70: Performance: 22.913 1.047 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (12 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (65 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (74 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (232 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (3050 ms total) +70: [==========] 29 tests from 8 test suites ran. (4552 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 3.07 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 4.57 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -70845,7 +70867,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -178280822 +71: Setting the LD random seed to -809533971 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70880,11 +70902,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.038 0.019 199.1 +71: Time: 0.090 0.045 199.7 71: (ns/day) (hour/ns) -71: Performance: 1833.536 0.013 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (42 ms) -71: [----------] 1 test from DispersionCorrectionTest (42 ms total) +71: Performance: 767.617 0.031 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (80 ms) +71: [----------] 1 test from DispersionCorrectionTest (80 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -70914,7 +70936,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to 1440331963 +71: Setting the LD random seed to 1786576343 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70943,11 +70965,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.013 0.007 198.4 +71: Time: 0.058 0.029 198.9 71: (ns/day) (hour/ns) -71: Performance: 287.174 0.084 -71: [ OK ] OriresTest.OriresCanRun (298 ms) -71: [----------] 1 test from OriresTest (298 ms total) +71: Performance: 65.447 0.367 +71: [ OK ] OriresTest.OriresCanRun (406 ms) +71: [----------] 1 test from OriresTest (406 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -70980,7 +71002,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -1159751429 +71: Setting the LD random seed to -1966614 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71001,13 +71023,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.023 0.011 198.9 +71: Time: 0.065 0.033 199.2 71: (ns/day) (hour/ns) -71: Performance: 396.164 0.061 +71: Performance: 138.486 0.173 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (601 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (781 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -71052,7 +71074,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -4133 +71: Setting the LD random seed to 2048609275 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -71071,18 +71093,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.011 198.9 +71: Time: 0.094 0.047 199.5 71: (ns/day) (hour/ns) -71: Performance: 402.117 0.060 +71: Performance: 96.669 0.248 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (220 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (822 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (315 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1097 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (1236 ms total) +71: [==========] 5 tests from 3 test suites ran. (2102 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.25 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 2.12 sec test 72 Start 72: Minimize1RankTests @@ -71154,7 +71176,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (231 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (335 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71220,7 +71242,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (239 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1712 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71286,7 +71308,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (56 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (125 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71359,7 +71381,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (88 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71441,7 +71463,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (22 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71530,8 +71552,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (597 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (18 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (2302 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -71584,7 +71606,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (41 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71638,7 +71660,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (32 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71702,7 +71724,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (20 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71766,7 +71788,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (83 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (91 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71833,7 +71855,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (66 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (88 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71918,13 +71940,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (219 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (136 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (412 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (876 ms total) +72: [==========] 12 tests from 2 test suites ran. (3289 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 0.89 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 3.32 sec test 73 Start 73: Minimize2RankTests @@ -71996,7 +72018,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (256 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (698 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72062,7 +72084,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (268 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (328 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72128,7 +72150,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (54 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (133 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72201,7 +72223,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (52 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (262 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72283,7 +72305,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (112 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72372,8 +72394,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (653 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (45 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1580 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -72426,7 +72448,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (44 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -72480,7 +72502,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (35 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72515,7 +72537,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72579,7 +72601,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (52 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (198 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72646,7 +72668,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (51 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (261 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72691,13 +72713,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (165 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (97 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (643 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (859 ms total) +73: [==========] 12 tests from 2 test suites ran. (2824 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 0.87 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 2.86 sec test 74 Start 74: MdrunNonIntegratorTests @@ -72718,9 +72740,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 10.504 10.5044 0.1133 0.0600 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) -74: [----------] 1 test from NonbondedBenchTest (15 ms total) +74: Ewald all geom. 4xM 19.129 19.1290 0.0622 0.0329 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (29 ms) +74: [----------] 1 test from NonbondedBenchTest (29 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -72774,9 +72796,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.005 198.2 +74: Time: 0.121 0.060 199.6 74: (ns/day) (hour/ns) -74: Performance: 276.955 0.087 +74: Performance: 24.289 0.988 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -72793,18 +72815,18 @@ 74: trr version: GMX_trn_file (single precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 60 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.4 +74: Time: 0.045 0.022 199.6 74: (ns/day) (hour/ns) -74: Performance: 2459.319 0.010 +74: Performance: 65.327 0.367 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (14 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (125 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -72856,9 +72878,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.008 0.004 198.8 +74: Time: 0.065 0.033 199.7 74: (ns/day) (hour/ns) -74: Performance: 352.901 0.068 +74: Performance: 45.102 0.532 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -72874,18 +72896,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.0 +74: Time: 0.001 0.001 192.6 74: (ns/day) (hour/ns) -74: Performance: 4228.273 0.006 +74: Performance: 2269.931 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (10 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (68 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -72930,10 +72952,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 18 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.008 0.004 198.0 +74: Time: 0.296 0.148 199.9 74: (ns/day) (hour/ns) -74: Performance: 352.982 0.068 +74: Performance: 9.925 2.418 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -72950,18 +72975,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.4 +74: Time: 0.001 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 2298.729 0.010 +74: Performance: 2329.147 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (11 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (210 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -73009,9 +73034,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.005 198.3 +74: Time: 0.075 0.037 199.7 74: (ns/day) (hour/ns) -74: Performance: 310.796 0.077 +74: Performance: 39.344 0.610 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -73028,18 +73053,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 31 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.2 +74: Time: 0.002 0.001 174.7 74: (ns/day) (hour/ns) -74: Performance: 2496.189 0.010 +74: Performance: 1033.483 0.023 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (11 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (58 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -73100,9 +73125,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.272 0.136 199.9 +74: Time: 0.030 0.015 198.9 74: (ns/day) (hour/ns) -74: Performance: 10.802 2.222 +74: Performance: 96.332 0.249 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73118,18 +73143,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.9 +74: Time: 0.001 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 2387.827 0.010 +74: Performance: 2158.582 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (383 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (353 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -73190,9 +73215,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 199.1 +74: Time: 0.026 0.013 199.4 74: (ns/day) (hour/ns) -74: Performance: 215.639 0.111 +74: Performance: 113.792 0.211 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73208,18 +73233,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.4 +74: Time: 0.003 0.002 196.9 74: (ns/day) (hour/ns) -74: Performance: 2443.710 0.010 +74: Performance: 966.974 0.025 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (231 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (319 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -73273,10 +73295,13 @@ 74: 74: Writing final coordinates. 74: +74: NOTE: 43 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.010 0.005 198.3 +74: Time: 0.129 0.064 199.8 74: (ns/day) (hour/ns) -74: Performance: 280.870 0.085 +74: Performance: 22.805 1.052 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -73293,18 +73318,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.4 +74: Time: 0.001 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 2148.794 0.011 +74: Performance: 2265.757 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (238 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (391 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -73361,9 +73386,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.0 +74: Time: 0.055 0.028 199.4 74: (ns/day) (hour/ns) -74: Performance: 242.171 0.099 +74: Performance: 52.862 0.454 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -73380,18 +73405,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 30 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.0 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 2180.741 0.011 +74: Performance: 1883.974 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (549 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (392 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -73477,9 +73502,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 197.7 +74: Time: 0.031 0.015 198.7 74: (ns/day) (hour/ns) -74: Performance: 208.107 0.115 +74: Performance: 95.084 0.252 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73497,18 +73522,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.9 +74: Time: 0.004 0.002 196.2 74: (ns/day) (hour/ns) -74: Performance: 1828.069 0.013 +74: Performance: 809.008 0.030 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (23 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (81 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -73594,9 +73619,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.006 197.5 +74: Time: 0.473 0.237 199.9 74: (ns/day) (hour/ns) -74: Performance: 258.014 0.093 +74: Performance: 6.209 3.866 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73614,18 +73639,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 196.3 +74: Time: 0.003 0.001 192.9 74: (ns/day) (hour/ns) -74: Performance: 1023.524 0.023 +74: Performance: 1071.408 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (23 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (325 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -73704,9 +73729,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.4 +74: Time: 0.133 0.067 199.6 74: (ns/day) (hour/ns) -74: Performance: 235.236 0.102 +74: Performance: 21.969 1.092 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -73725,18 +73750,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.6 +74: Time: 0.003 0.001 194.3 74: (ns/day) (hour/ns) -74: Performance: 1491.308 0.016 +74: Performance: 1111.419 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (78 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (221 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -73817,9 +73842,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.007 198.7 +74: Time: 0.111 0.055 199.6 74: (ns/day) (hour/ns) -74: Performance: 200.286 0.120 +74: Performance: 26.472 0.907 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -73842,15 +73867,15 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.4 +74: Time: 0.002 0.001 194.9 74: (ns/day) (hour/ns) -74: Performance: 1581.261 0.015 +74: Performance: 1155.834 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (44 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1621 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (175 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2725 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -73920,9 +73945,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 198.7 +74: Time: 0.064 0.032 199.2 74: (ns/day) (hour/ns) -74: Performance: 169.471 0.142 +74: Performance: 45.686 0.525 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -73938,18 +73963,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 188.1 +74: Time: 0.003 0.001 184.3 74: (ns/day) (hour/ns) -74: Performance: 962.593 0.025 +74: Performance: 1051.116 0.023 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (86 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -74017,9 +74042,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 198.5 +74: Time: 0.067 0.036 188.3 74: (ns/day) (hour/ns) -74: Performance: 220.873 0.109 +74: Performance: 41.160 0.583 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74035,18 +74060,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.0 +74: Time: 0.002 0.001 180.1 74: (ns/day) (hour/ns) -74: Performance: 1523.015 0.016 +74: Performance: 1059.067 0.023 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (80 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -74114,9 +74139,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.4 +74: Time: 0.038 0.019 198.4 74: (ns/day) (hour/ns) -74: Performance: 207.155 0.116 +74: Performance: 76.666 0.313 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74132,18 +74157,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.5 +74: Time: 0.003 0.001 185.2 74: (ns/day) (hour/ns) -74: Performance: 1515.894 0.016 +74: Performance: 1037.486 0.023 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (55 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -74211,9 +74236,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.3 +74: Time: 0.038 0.019 198.8 74: (ns/day) (hour/ns) -74: Performance: 184.471 0.130 +74: Performance: 76.636 0.313 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74229,18 +74254,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 82 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.8 +74: Time: 0.018 0.010 186.2 74: (ns/day) (hour/ns) -74: Performance: 1399.499 0.017 +74: Performance: 149.725 0.160 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (60 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -74308,9 +74333,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 198.3 +74: Time: 0.087 0.043 199.2 74: (ns/day) (hour/ns) -74: Performance: 234.743 0.102 +74: Performance: 33.772 0.711 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74326,18 +74351,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 120.1 +74: Time: 0.029 0.014 198.3 74: (ns/day) (hour/ns) -74: Performance: 1244.564 0.019 +74: Performance: 101.781 0.236 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (144 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -74405,9 +74430,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.7 +74: Time: 0.105 0.053 199.5 74: (ns/day) (hour/ns) -74: Performance: 201.821 0.119 +74: Performance: 27.907 0.860 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74423,18 +74448,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 185.5 +74: Time: 0.002 0.001 186.3 74: (ns/day) (hour/ns) -74: Performance: 1909.669 0.013 +74: Performance: 1186.327 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (82 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -74502,9 +74527,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 198.5 +74: Time: 0.077 0.039 199.4 74: (ns/day) (hour/ns) -74: Performance: 225.845 0.106 +74: Performance: 38.140 0.629 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74520,18 +74545,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 185.3 +74: Time: 0.003 0.001 185.1 74: (ns/day) (hour/ns) -74: Performance: 1924.584 0.012 +74: Performance: 1074.772 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (73 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -74599,9 +74624,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.008 198.8 +74: Time: 0.083 0.042 199.4 74: (ns/day) (hour/ns) -74: Performance: 176.047 0.136 +74: Performance: 35.092 0.684 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74617,18 +74642,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 185.3 +74: Time: 0.002 0.001 184.6 74: (ns/day) (hour/ns) -74: Performance: 1948.322 0.012 +74: Performance: 1216.067 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (86 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -74696,9 +74721,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 198.5 +74: Time: 0.054 0.027 199.0 74: (ns/day) (hour/ns) -74: Performance: 221.915 0.108 +74: Performance: 53.772 0.446 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74714,18 +74739,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 185.0 +74: Time: 0.004 0.002 185.1 74: (ns/day) (hour/ns) -74: Performance: 1931.826 0.012 +74: Performance: 620.465 0.039 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (77 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -74793,9 +74818,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.006 198.4 +74: Time: 0.032 0.016 197.9 74: (ns/day) (hour/ns) -74: Performance: 229.044 0.105 +74: Performance: 89.873 0.267 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74815,14 +74840,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 185.3 +74: Time: 0.008 0.004 192.1 74: (ns/day) (hour/ns) -74: Performance: 1917.993 0.013 +74: Performance: 356.702 0.067 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (65 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -74890,9 +74915,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 198.6 +74: Time: 0.030 0.015 198.7 74: (ns/day) (hour/ns) -74: Performance: 207.960 0.115 +74: Performance: 97.183 0.247 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -74908,18 +74933,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 184.1 +74: Time: 0.017 0.009 197.1 74: (ns/day) (hour/ns) -74: Performance: 1922.782 0.012 +74: Performance: 171.128 0.140 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (1091 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -74987,9 +75009,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.009 199.4 +74: Time: 0.047 0.023 199.5 74: (ns/day) (hour/ns) -74: Performance: 155.889 0.154 +74: Performance: 62.620 0.383 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75005,18 +75027,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 190.5 +74: Time: 0.002 0.001 185.9 74: (ns/day) (hour/ns) -74: Performance: 756.458 0.032 +74: Performance: 1197.394 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (24 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (54 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -75084,9 +75106,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 199.4 +74: Time: 0.055 0.028 199.6 74: (ns/day) (hour/ns) -74: Performance: 184.676 0.130 +74: Performance: 52.927 0.453 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75102,18 +75124,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 185.2 +74: Time: 0.005 0.003 192.9 74: (ns/day) (hour/ns) -74: Performance: 1903.768 0.013 +74: Performance: 584.386 0.041 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (55 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -75181,9 +75200,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 199.3 +74: Time: 0.046 0.023 199.5 74: (ns/day) (hour/ns) -74: Performance: 191.555 0.125 +74: Performance: 63.859 0.376 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75199,18 +75218,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 182.9 +74: Time: 0.004 0.002 191.2 74: (ns/day) (hour/ns) -74: Performance: 1906.124 0.013 +74: Performance: 748.008 0.032 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (60 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -75278,9 +75297,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 199.3 +74: Time: 0.035 0.017 199.5 74: (ns/day) (hour/ns) -74: Performance: 206.378 0.116 +74: Performance: 84.292 0.285 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75296,18 +75315,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 188.0 +74: Time: 0.002 0.001 187.0 74: (ns/day) (hour/ns) -74: Performance: 1530.963 0.016 +74: Performance: 1121.535 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (39 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -75375,9 +75394,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.009 199.4 +74: Time: 0.047 0.023 199.5 74: (ns/day) (hour/ns) -74: Performance: 171.767 0.140 +74: Performance: 62.548 0.384 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75393,18 +75412,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 10 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 185.3 +74: Time: 0.004 0.002 192.3 74: (ns/day) (hour/ns) -74: Performance: 1921.583 0.012 +74: Performance: 638.403 0.038 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (21 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (47 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -75472,9 +75491,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 199.3 +74: Time: 0.036 0.018 199.4 74: (ns/day) (hour/ns) -74: Performance: 217.781 0.110 +74: Performance: 81.344 0.295 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75490,15 +75509,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 18 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.002 90.3 +74: Time: 0.002 0.001 179.6 74: (ns/day) (hour/ns) -74: Performance: 971.702 0.025 +74: Performance: 1161.500 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (43 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -75566,9 +75588,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.019 0.010 199.4 +74: Time: 0.034 0.017 199.4 74: (ns/day) (hour/ns) -74: Performance: 150.332 0.160 +74: Performance: 85.144 0.282 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75584,18 +75606,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 184.3 +74: Time: 0.004 0.002 190.2 74: (ns/day) (hour/ns) -74: Performance: 1878.230 0.013 +74: Performance: 778.738 0.031 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (41 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -75663,9 +75685,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 199.3 +74: Time: 0.034 0.017 199.3 74: (ns/day) (hour/ns) -74: Performance: 189.779 0.126 +74: Performance: 85.794 0.280 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75681,18 +75703,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 185.3 +74: Time: 0.005 0.003 193.8 74: (ns/day) (hour/ns) -74: Performance: 1890.913 0.013 +74: Performance: 567.535 0.042 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (43 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -75760,9 +75782,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.015 0.008 199.3 +74: Time: 0.044 0.022 199.5 74: (ns/day) (hour/ns) -74: Performance: 194.721 0.123 +74: Performance: 66.021 0.364 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75778,18 +75800,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 184.2 +74: Time: 0.005 0.003 191.2 74: (ns/day) (hour/ns) -74: Performance: 1820.506 0.013 +74: Performance: 561.944 0.043 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (48 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -75857,9 +75876,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 199.3 +74: Time: 0.035 0.017 199.4 74: (ns/day) (hour/ns) -74: Performance: 207.448 0.116 +74: Performance: 84.303 0.285 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75875,18 +75894,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.5 +74: Time: 0.003 0.002 189.6 74: (ns/day) (hour/ns) -74: Performance: 1813.540 0.013 +74: Performance: 901.594 0.027 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (45 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -75954,9 +75973,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 199.2 +74: Time: 0.032 0.016 199.4 74: (ns/day) (hour/ns) -74: Performance: 216.655 0.111 +74: Performance: 91.000 0.264 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -75972,18 +75991,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 185.2 +74: Time: 0.002 0.001 183.8 74: (ns/day) (hour/ns) -74: Performance: 1936.076 0.012 +74: Performance: 1225.257 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -76046,9 +76065,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.4 +74: Time: 0.023 0.012 198.4 74: (ns/day) (hour/ns) -74: Performance: 178.036 0.135 +74: Performance: 127.427 0.188 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76065,18 +76084,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.3 +74: Time: 0.003 0.002 188.6 74: (ns/day) (hour/ns) -74: Performance: 1752.658 0.014 +74: Performance: 813.065 0.030 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (29 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (51 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -76139,9 +76158,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.8 +74: Time: 0.025 0.013 198.3 74: (ns/day) (hour/ns) -74: Performance: 181.338 0.132 +74: Performance: 116.877 0.205 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76158,18 +76177,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 182.1 +74: Time: 0.002 0.001 187.0 74: (ns/day) (hour/ns) -74: Performance: 1835.149 0.013 +74: Performance: 1106.031 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (28 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (45 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -76232,9 +76251,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.011 0.006 198.4 +74: Time: 0.028 0.014 198.5 74: (ns/day) (hour/ns) -74: Performance: 253.679 0.095 +74: Performance: 105.794 0.227 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76251,18 +76270,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 184.0 +74: Time: 0.002 0.001 186.5 74: (ns/day) (hour/ns) -74: Performance: 1813.540 0.013 +74: Performance: 1133.087 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (48 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -76325,9 +76344,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.014 0.007 197.9 +74: Time: 0.031 0.016 198.7 74: (ns/day) (hour/ns) -74: Performance: 208.311 0.115 +74: Performance: 93.055 0.258 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76344,18 +76363,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.0 +74: Time: 0.004 0.002 190.0 74: (ns/day) (hour/ns) -74: Performance: 1714.133 0.014 +74: Performance: 650.950 0.037 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (29 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (54 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -76418,9 +76437,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.267 0.134 199.2 +74: Time: 0.028 0.014 198.6 74: (ns/day) (hour/ns) -74: Performance: 10.949 2.192 +74: Performance: 104.265 0.230 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76437,18 +76456,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.6 +74: Time: 0.006 0.003 192.6 74: (ns/day) (hour/ns) -74: Performance: 1747.686 0.014 +74: Performance: 474.330 0.051 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (156 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (50 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -76511,9 +76530,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.013 0.007 198.6 +74: Time: 0.028 0.014 198.6 74: (ns/day) (hour/ns) -74: Performance: 224.209 0.107 +74: Performance: 103.341 0.232 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76530,18 +76549,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 186.0 +74: Time: 0.002 0.001 186.7 74: (ns/day) (hour/ns) -74: Performance: 1856.160 0.013 +74: Performance: 1430.368 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (29 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (44 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -76604,9 +76623,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.008 197.8 +74: Time: 0.024 0.012 198.3 74: (ns/day) (hour/ns) -74: Performance: 173.895 0.138 +74: Performance: 122.753 0.196 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76623,18 +76642,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.6 +74: Time: 0.003 0.001 186.8 74: (ns/day) (hour/ns) -74: Performance: 1358.156 0.018 +74: Performance: 1005.975 0.024 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (38 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -76697,9 +76716,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.012 0.006 197.4 +74: Time: 0.056 0.028 199.1 74: (ns/day) (hour/ns) -74: Performance: 233.772 0.103 +74: Performance: 51.971 0.462 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76716,18 +76735,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 122.9 +74: Time: 0.003 0.002 188.4 74: (ns/day) (hour/ns) -74: Performance: 851.028 0.028 +74: Performance: 960.342 0.025 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (71 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -76790,9 +76809,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.016 0.008 198.7 +74: Time: 0.028 0.014 198.6 74: (ns/day) (hour/ns) -74: Performance: 185.387 0.129 +74: Performance: 103.454 0.232 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76809,18 +76828,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 184.7 +74: Time: 0.003 0.001 187.2 74: (ns/day) (hour/ns) -74: Performance: 1274.166 0.019 +74: Performance: 980.362 0.024 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (32 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (47 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -76883,9 +76902,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.017 0.008 198.3 +74: Time: 0.026 0.013 198.5 74: (ns/day) (hour/ns) -74: Performance: 175.806 0.137 +74: Performance: 110.659 0.217 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76902,18 +76921,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.3 +74: Time: 0.003 0.002 187.2 74: (ns/day) (hour/ns) -74: Performance: 1367.805 0.018 +74: Performance: 969.104 0.025 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (31 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (59 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -76976,9 +76995,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.3 +74: Time: 0.028 0.014 198.6 74: (ns/day) (hour/ns) -74: Performance: 161.797 0.148 +74: Performance: 104.124 0.230 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -76995,24 +77014,24 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 180.9 +74: Time: 0.003 0.002 187.4 74: (ns/day) (hour/ns) -74: Performance: 1328.573 0.018 +74: Performance: 930.885 0.026 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (35 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (933 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (52 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (2993 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 46 tests from 3 test suites ran. (2643 ms total) +74: [==========] 46 tests from 3 test suites ran. (6285 ms total) 74: [ PASSED ] 46 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 2.66 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 6.32 sec test 75 Start 75: MdrunTpiTests @@ -77050,7 +77069,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (239 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (324 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77079,7 +77098,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (247 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (298 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -77108,13 +77127,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (225 ms) -75: [----------] 3 tests from Simple/TpiTest (712 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (305 ms) +75: [----------] 3 tests from Simple/TpiTest (928 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (750 ms total) +75: [==========] 3 tests from 1 test suite ran. (1227 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.76 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 1.25 sec test 76 Start 76: MdrunMpiTests @@ -77162,16 +77181,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 25 % of the run time was spent in domain decomposition, -76: 13 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in domain decomposition, +76: 16 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 378.5 +76: Time: 0.002 0.000 381.0 76: (ns/day) (hour/ns) -76: Performance: 188.009 0.128 +76: Performance: 211.985 0.113 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1814062340 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -50601221 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77182,7 +77201,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (7 ms) +76: [ OK ] MimicTest.OneQuantumMol (10 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -77221,16 +77240,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 25 % of the run time was spent in domain decomposition, +76: NOTE: 26 % of the run time was spent in domain decomposition, 76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 379.7 +76: Time: 0.001 0.000 380.4 76: (ns/day) (hour/ns) -76: Performance: 189.732 0.126 +76: Performance: 224.876 0.107 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -134284393 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2012019062 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77241,7 +77260,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (6 ms) +76: [ OK ] MimicTest.AllQuantumMol (8 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -77280,16 +77299,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 26 % of the run time was spent in domain decomposition, -76: 13 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in domain decomposition, +76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 379.6 +76: Time: 0.001 0.000 379.0 76: (ns/day) (hour/ns) -76: Performance: 203.189 0.118 +76: Performance: 233.197 0.103 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -121651220 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -271074561 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77300,7 +77319,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (5 ms) +76: [ OK ] MimicTest.TwoQuantumMol (8 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -77339,16 +77358,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 20 % of the run time was spent in domain decomposition, -76: 17 % of the run time was spent in pair search, +76: NOTE: 16 % of the run time was spent in domain decomposition, +76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 383.8 +76: Time: 0.002 0.001 386.1 76: (ns/day) (hour/ns) -76: Performance: 161.744 0.148 +76: Performance: 151.976 0.158 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -65445891 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1090787859 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -77367,8 +77386,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (12 ms) -76: [----------] 4 tests from MimicTest (31 ms total) +76: [ OK ] MimicTest.BondCuts (17 ms) +76: [----------] 4 tests from MimicTest (45 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -77411,7 +77430,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to 788446655 +76: Setting the LD random seed to 1671409137 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77422,7 +77441,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -2013282629 +76: Setting the LD random seed to -1627391240 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77441,7 +77460,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1075598337 +76: Setting the LD random seed to -553664529 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77458,7 +77477,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -68632585 +76: Setting the LD random seed to -1108362513 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77502,20 +77521,21 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.3%. -76: The balanceable part of the MD step is 49%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.6%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 10.3%. +76: The balanceable part of the MD step is 46%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 4.8%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 43 % of the run time was spent communicating energies, +76: NOTE: 41 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.036 0.009 397.7 +76: Time: 0.035 0.009 395.0 76: (ns/day) (hour/ns) -76: Performance: 199.461 0.120 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (12 ms) +76: Performance: 202.535 0.118 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (13 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77547,14 +77567,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 38 % of the run time was spent communicating energies, +76: NOTE: 40 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.005 395.3 +76: Time: 0.025 0.006 395.6 76: (ns/day) (hour/ns) -76: Performance: 388.779 0.062 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (8 ms) +76: Performance: 287.164 0.084 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (10 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77588,19 +77608,19 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.5%. -76: The balanceable part of the MD step is 10%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.2%. +76: Average load imbalance: 4.7%. +76: The balanceable part of the MD step is 9%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.4%. 76: 76: -76: NOTE: 48 % of the run time was spent communicating energies, +76: NOTE: 29 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.575 0.144 399.8 +76: Time: 0.080 0.020 398.8 76: (ns/day) (hour/ns) -76: Performance: 12.625 1.901 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (296 ms) +76: Performance: 90.231 0.266 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (187 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -77619,10 +77639,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.572 0.143 399.7 +76: Time: 0.059 0.015 396.2 76: (ns/day) (hour/ns) -76: Performance: 12.675 1.894 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (230 ms) +76: Performance: 122.078 0.197 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (126 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77647,14 +77667,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 49 % of the run time was spent communicating energies, +76: NOTE: 25 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.896 0.224 399.8 +76: Time: 0.053 0.013 397.9 76: (ns/day) (hour/ns) -76: Performance: 8.092 2.966 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (256 ms) +76: Performance: 137.112 0.175 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (37 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -77674,20 +77694,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.748 0.187 399.7 +76: Time: 0.052 0.013 396.8 76: (ns/day) (hour/ns) -76: Performance: 9.701 2.474 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (290 ms) +76: Performance: 137.774 0.174 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (33 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (1096 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (409 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (1237 ms total) +76: [==========] 16 tests from 2 test suites ran. (1024 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -77696,7 +77716,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 1.25 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 1.04 sec test 77 Start 77: MdrunMultiSimTests @@ -77713,12 +77733,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (27 ms total) +77: [==========] 2 tests from 1 test suite ran. (290 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.04 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.31 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -77733,12 +77753,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (49 ms total) +78: [==========] 1 test from 1 test suite ran. (301 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.07 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.32 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -77751,7 +77771,7 @@ 79: 79: YOU HAVE 10 DISABLED TESTS 79: -79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec +79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec test 80 Start 80: MdrunMpi1RankPmeTests @@ -77798,7 +77818,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -1770544898 +80: Setting the LD random seed to 1550426076 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77823,7 +77843,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -411042117 +80: Setting the LD random seed to 2146429888 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77868,11 +77888,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.216 0.608 200.0 +80: Time: 0.045 0.022 199.2 80: (ns/day) (hour/ns) -80: Performance: 2.983 8.046 +80: Performance: 80.793 0.297 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (767 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (185 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -77891,11 +77911,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.587 0.294 200.0 +80: Time: 0.061 0.031 199.4 80: (ns/day) (hour/ns) -80: Performance: 6.180 3.883 +80: Performance: 59.224 0.405 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (299 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (38 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -77936,11 +77956,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.3 +80: Time: 0.005 0.002 193.4 80: (ns/day) (hour/ns) -80: Performance: 42.659 0.563 +80: Performance: 35.068 0.684 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (517 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (606 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78038,11 +78058,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.081 0.040 199.6 +80: Time: 0.035 0.017 199.1 80: (ns/day) (hour/ns) -80: Performance: 44.957 0.534 +80: Performance: 104.066 0.231 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (45 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (26 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -78059,10 +78079,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (1632 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (859 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (1721 ms total) +80: [==========] 19 tests from 1 test suite ran. (1133 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78080,7 +78100,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 1.73 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 1.15 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -78127,7 +78147,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to 2077736956 +81: Setting the LD random seed to -274531489 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78152,7 +78172,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -4993281 +81: Setting the LD random seed to -1167394835 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -78199,20 +78219,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 11.2%. -81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.2%. +81: Average load imbalance: 6.9%. +81: The balanceable part of the MD step is 19%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.3%. 81: 81: -81: NOTE: 24 % of the run time was spent communicating energies, +81: NOTE: 22 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.075 0.019 397.3 +81: Time: 0.089 0.022 398.2 81: (ns/day) (hour/ns) -81: Performance: 95.508 0.251 +81: Performance: 81.336 0.295 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (174 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (187 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -78233,20 +78253,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 11.6%. -81: The balanceable part of the MD step is 6%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.7%. +81: Average load imbalance: 1.8%. +81: The balanceable part of the MD step is 33%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: 81: NOTE: 19 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.090 0.023 397.8 +81: Time: 0.074 0.019 398.1 81: (ns/day) (hour/ns) -81: Performance: 80.060 0.300 +81: Performance: 97.423 0.246 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (47 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (32 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78290,11 +78310,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.006 0.002 375.9 +81: Time: 0.005 0.001 370.8 81: (ns/day) (hour/ns) -81: Performance: 52.157 0.460 +81: Performance: 60.338 0.398 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (521 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (578 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78331,11 +78351,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 4.491 1.123 400.0 +81: Time: 0.069 0.017 396.2 81: (ns/day) (hour/ns) -81: Performance: 1.616 14.853 +81: Performance: 103.957 0.231 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (1209 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (121 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -78354,11 +78374,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.042 0.010 396.8 +81: Time: 0.081 0.020 397.4 81: (ns/day) (hour/ns) -81: Performance: 173.084 0.139 +81: Performance: 89.101 0.269 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (16 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (31 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78399,11 +78419,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.002 357.6 +81: Time: 0.009 0.002 387.2 81: (ns/day) (hour/ns) -81: Performance: 45.921 0.523 +81: Performance: 38.902 0.617 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (384 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (411 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78440,20 +78460,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 17.9%. -81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.9%. +81: Average load imbalance: 1.8%. +81: The balanceable part of the MD step is 18%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: 81: -81: NOTE: 17 % of the run time was spent communicating energies, +81: NOTE: 21 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.045 0.011 398.0 +81: Time: 0.058 0.015 397.6 81: (ns/day) (hour/ns) -81: Performance: 161.295 0.149 +81: Performance: 124.619 0.193 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (19 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (26 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78472,10 +78492,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (2374 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (1390 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (2441 ms total) +81: [==========] 19 tests from 1 test suite ran. (1669 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78490,7 +78510,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 2.46 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.69 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -78548,9 +78568,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.006 0.006 99.3 +82: Time: 0.012 0.012 99.5 82: (ns/day) (hour/ns) -82: Performance: 232.528 0.103 +82: Performance: 123.237 0.195 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78598,9 +78618,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.004 0.004 98.3 +82: Time: 0.008 0.008 99.4 82: (ns/day) (hour/ns) -82: Performance: 387.996 0.062 +82: Performance: 173.143 0.139 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78663,9 +78683,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.004 0.004 99.0 +82: Time: 0.005 0.005 99.2 82: (ns/day) (hour/ns) -82: Performance: 328.145 0.073 +82: Performance: 271.010 0.089 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78724,9 +78744,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.005 98.7 +82: Time: 0.012 0.012 99.6 82: (ns/day) (hour/ns) -82: Performance: 276.037 0.087 +82: Performance: 125.626 0.191 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78785,9 +78805,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.005 99.2 +82: Time: 0.008 0.008 99.4 82: (ns/day) (hour/ns) -82: Performance: 289.175 0.083 +82: Performance: 183.030 0.131 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78846,18 +78866,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.005 99.2 +82: Time: 0.007 0.007 99.3 82: (ns/day) (hour/ns) -82: Performance: 289.869 0.083 +82: Performance: 207.086 0.116 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (58 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (58 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (93 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (93 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (89 ms total) +82: [==========] 1 test from 1 test suite ran. (343 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.10 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.36 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -78920,18 +78940,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.2%. -83: The balanceable part of the MD step is 51%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: Average load imbalance: 1.6%. +83: The balanceable part of the MD step is 27%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 43 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.014 0.007 198.7 +83: Time: 0.025 0.013 198.9 83: (ns/day) (hour/ns) -83: Performance: 214.103 0.112 +83: Performance: 115.964 0.207 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78984,18 +79004,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.0%. -83: The balanceable part of the MD step is 47%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: Average load imbalance: 2.3%. +83: The balanceable part of the MD step is 25%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: -83: NOTE: 42 % of the run time was spent communicating energies, +83: NOTE: 50 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.004 197.5 +83: Time: 1.198 0.599 200.0 83: (ns/day) (hour/ns) -83: Performance: 408.000 0.059 +83: Performance: 2.452 9.788 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79063,18 +79083,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 4.0%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.6%. +83: Average load imbalance: 7.4%. +83: The balanceable part of the MD step is 17%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.3%. 83: 83: 83: NOTE: 43 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.008 0.004 196.3 +83: Time: 0.027 0.013 199.1 83: (ns/day) (hour/ns) -83: Performance: 364.899 0.066 +83: Performance: 109.089 0.220 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79138,18 +79158,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.8%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. +83: Average load imbalance: 2.3%. +83: The balanceable part of the MD step is 45%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.0%. 83: 83: 83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.018 0.009 198.6 +83: Time: 0.021 0.010 198.8 83: (ns/day) (hour/ns) -83: Performance: 163.266 0.147 +83: Performance: 140.518 0.171 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79213,18 +79233,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.1%. -83: The balanceable part of the MD step is 40%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. +83: Average load imbalance: 0.2%. +83: The balanceable part of the MD step is 46%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: -83: NOTE: 45 % of the run time was spent communicating energies, +83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.005 197.0 +83: Time: 0.023 0.012 193.9 83: (ns/day) (hour/ns) -83: Performance: 285.523 0.084 +83: Performance: 126.411 0.190 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79288,27 +79308,27 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.2%. -83: The balanceable part of the MD step is 44%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.4%. +83: Average load imbalance: 0.2%. +83: The balanceable part of the MD step is 47%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.1%. 83: 83: -83: NOTE: 43 % of the run time was spent communicating energies, +83: NOTE: 47 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.011 0.006 190.6 +83: Time: 0.021 0.010 198.7 83: (ns/day) (hour/ns) -83: Performance: 243.646 0.099 +83: Performance: 140.050 0.171 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (67 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (67 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (710 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (710 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (87 ms total) +83: [==========] 1 test from 1 test suite ran. (936 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.10 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.95 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -79366,9 +79386,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.026 0.026 99.8 84: (ns/day) (hour/ns) -84: Performance: 219.496 0.109 +84: Performance: 57.345 0.419 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79416,9 +79436,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.2 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 443.400 0.054 +84: Performance: 184.886 0.130 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79476,9 +79496,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 387.240 0.062 +84: Performance: 162.927 0.147 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79537,9 +79557,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 312.324 0.077 +84: Performance: 158.305 0.152 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79598,9 +79618,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 304.769 0.079 +84: Performance: 134.078 0.179 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79659,12 +79679,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 310.420 0.077 +84: Performance: 156.293 0.154 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (55 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (116 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -79721,9 +79741,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 321.870 0.075 +84: Performance: 150.508 0.159 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79779,9 +79799,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 365.961 0.066 +84: Performance: 214.461 0.112 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79839,9 +79859,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.6 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 410.953 0.058 +84: Performance: 205.394 0.117 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79900,9 +79920,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.7 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 94.914 0.253 +84: Performance: 134.396 0.179 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -79961,9 +79981,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 278.294 0.086 +84: Performance: 134.212 0.179 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -80022,12 +80042,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 185.997 0.129 +84: Performance: 182.180 0.132 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (67 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (104 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -80076,9 +80096,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 263.769 0.091 +84: Performance: 137.173 0.175 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80126,9 +80146,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.7 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 382.931 0.063 +84: Performance: 193.104 0.124 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80178,9 +80198,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.1 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 216.002 0.111 +84: Performance: 174.709 0.137 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80231,9 +80251,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.5 +84: Time: 0.010 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 135.116 0.178 +84: Performance: 147.478 0.163 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80284,9 +80304,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.017 99.5 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 84.199 0.285 +84: Performance: 167.699 0.143 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80337,12 +80357,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 237.174 0.101 +84: Performance: 166.530 0.144 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (121 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (108 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -80391,9 +80411,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.011 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 191.436 0.125 +84: Performance: 127.488 0.188 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80441,9 +80461,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.006 0.006 99.1 84: (ns/day) (hour/ns) -84: Performance: 342.750 0.070 +84: Performance: 252.556 0.095 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80493,9 +80513,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.006 0.006 99.1 84: (ns/day) (hour/ns) -84: Performance: 342.027 0.070 +84: Performance: 261.630 0.092 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80546,9 +80566,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.009 99.5 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 172.016 0.140 +84: Performance: 197.120 0.122 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80599,9 +80619,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 228.560 0.105 +84: Performance: 194.322 0.124 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80652,12 +80672,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.007 0.007 99.2 84: (ns/day) (hour/ns) -84: Performance: 183.937 0.130 +84: Performance: 221.572 0.108 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (72 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (86 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -80702,9 +80722,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.2 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 175.052 0.137 +84: Performance: 189.388 0.127 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80748,9 +80768,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.6 +84: Time: 0.006 0.006 98.8 84: (ns/day) (hour/ns) -84: Performance: 110.552 0.217 +84: Performance: 248.391 0.097 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80804,9 +80824,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.005 0.005 98.6 84: (ns/day) (hour/ns) -84: Performance: 313.820 0.076 +84: Performance: 268.799 0.089 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80861,9 +80881,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 259.864 0.092 +84: Performance: 176.663 0.136 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80918,9 +80938,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 182.747 0.131 +84: Performance: 165.434 0.145 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80975,12 +80995,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 223.843 0.107 +84: Performance: 214.932 0.112 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (84 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (83 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -81033,9 +81053,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 289.529 0.083 +84: Performance: 182.271 0.132 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81087,9 +81107,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.005 0.005 99.0 84: (ns/day) (hour/ns) -84: Performance: 298.319 0.080 +84: Performance: 282.001 0.085 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81143,9 +81163,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.6 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 430.841 0.056 +84: Performance: 230.915 0.104 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81200,9 +81220,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.007 0.007 98.8 84: (ns/day) (hour/ns) -84: Performance: 327.239 0.073 +84: Performance: 202.985 0.118 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81257,9 +81277,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.007 0.007 99.2 84: (ns/day) (hour/ns) -84: Performance: 360.332 0.067 +84: Performance: 206.274 0.116 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81314,12 +81334,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 337.160 0.071 +84: Performance: 192.790 0.124 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (51 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (81 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -81364,9 +81384,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.005 99.4 +84: Time: 0.011 0.011 98.8 84: (ns/day) (hour/ns) -84: Performance: 325.664 0.074 +84: Performance: 129.495 0.185 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81410,9 +81430,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 292.999 0.082 +84: Performance: 182.234 0.132 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81458,9 +81478,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 404.026 0.059 +84: Performance: 170.767 0.141 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81507,9 +81527,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.3 84: (ns/day) (hour/ns) -84: Performance: 271.404 0.088 +84: Performance: 160.411 0.150 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81556,9 +81576,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 238.302 0.101 +84: Performance: 125.299 0.192 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81605,12 +81625,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 216.693 0.111 +84: Performance: 119.034 0.202 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (57 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (114 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -81655,9 +81675,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.006 99.5 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 266.854 0.090 +84: Performance: 132.307 0.181 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81701,9 +81721,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 99.1 +84: Time: 0.007 0.007 99.2 84: (ns/day) (hour/ns) -84: Performance: 445.226 0.054 +84: Performance: 200.743 0.120 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81749,9 +81769,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.9 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 395.011 0.061 +84: Performance: 138.796 0.173 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81798,9 +81818,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 280.269 0.086 +84: Performance: 109.840 0.218 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81847,9 +81867,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.024 0.024 99.5 84: (ns/day) (hour/ns) -84: Performance: 310.232 0.077 +84: Performance: 62.090 0.387 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81896,12 +81916,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.010 0.010 99.1 84: (ns/day) (hour/ns) -84: Performance: 257.174 0.093 +84: Performance: 143.929 0.167 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (56 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (137 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -81951,9 +81971,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 269.528 0.089 +84: Performance: 128.169 0.187 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82002,9 +82022,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 334.597 0.072 +84: Performance: 169.294 0.142 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82063,9 +82083,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.007 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 272.219 0.088 +84: Performance: 195.196 0.123 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82125,9 +82145,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.1 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 296.496 0.081 +84: Performance: 107.105 0.224 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82187,9 +82207,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.013 0.013 99.6 84: (ns/day) (hour/ns) -84: Performance: 272.955 0.088 +84: Performance: 113.859 0.211 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -82249,12 +82269,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.011 0.011 99.3 84: (ns/day) (hour/ns) -84: Performance: 238.579 0.101 +84: Performance: 131.916 0.182 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (136 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -82312,9 +82332,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.9 +84: Time: 0.016 0.016 99.6 84: (ns/day) (hour/ns) -84: Performance: 334.815 0.072 +84: Performance: 89.559 0.268 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82371,9 +82391,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 367.052 0.065 +84: Performance: 154.909 0.155 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82432,9 +82452,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 362.601 0.066 +84: Performance: 171.590 0.140 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82494,9 +82514,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.012 0.013 99.4 84: (ns/day) (hour/ns) -84: Performance: 244.555 0.098 +84: Performance: 116.866 0.205 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82556,9 +82576,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 296.925 0.081 +84: Performance: 137.384 0.175 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82618,12 +82638,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.015 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 242.648 0.099 +84: Performance: 97.730 0.246 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (53 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (228 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -82673,9 +82693,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.015 0.015 99.5 84: (ns/day) (hour/ns) -84: Performance: 313.118 0.077 +84: Performance: 96.383 0.249 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82724,9 +82744,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.009 0.009 98.8 84: (ns/day) (hour/ns) -84: Performance: 397.509 0.060 +84: Performance: 165.924 0.145 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82777,9 +82797,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.6 +84: Time: 0.009 0.009 99.3 84: (ns/day) (hour/ns) -84: Performance: 374.983 0.064 +84: Performance: 157.701 0.152 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82831,9 +82851,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.011 0.011 99.0 84: (ns/day) (hour/ns) -84: Performance: 356.104 0.067 +84: Performance: 136.146 0.176 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82885,9 +82905,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.010 0.010 98.9 84: (ns/day) (hour/ns) -84: Performance: 306.680 0.078 +84: Performance: 149.048 0.161 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82939,12 +82959,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.2 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 237.174 0.101 +84: Performance: 149.163 0.161 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (53 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (134 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -82994,9 +83014,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.100 0.100 99.9 84: (ns/day) (hour/ns) -84: Performance: 270.891 0.089 +84: Performance: 14.680 1.635 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83045,9 +83065,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.008 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 406.238 0.059 +84: Performance: 172.156 0.139 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83098,9 +83118,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.7 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 380.260 0.063 +84: Performance: 173.041 0.139 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83152,9 +83172,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 244.779 0.098 +84: Performance: 161.234 0.149 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83206,9 +83226,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.009 0.009 99.3 84: (ns/day) (hour/ns) -84: Performance: 264.256 0.091 +84: Performance: 169.163 0.142 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -83260,12 +83280,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.011 0.011 99.2 84: (ns/day) (hour/ns) -84: Performance: 263.848 0.091 +84: Performance: 137.805 0.174 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (203 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -83310,9 +83330,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 254.823 0.094 +84: Performance: 121.821 0.197 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83356,9 +83376,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 402.943 0.060 +84: Performance: 197.982 0.121 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83412,9 +83432,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.004 99.1 +84: Time: 0.006 0.006 98.8 84: (ns/day) (hour/ns) -84: Performance: 418.405 0.057 +84: Performance: 235.957 0.102 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83469,9 +83489,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.011 0.011 99.0 84: (ns/day) (hour/ns) -84: Performance: 297.541 0.081 +84: Performance: 133.691 0.180 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83526,9 +83546,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 307.308 0.078 +84: Performance: 122.077 0.197 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83583,12 +83603,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.3 +84: Time: 0.016 0.016 99.6 84: (ns/day) (hour/ns) -84: Performance: 295.260 0.081 +84: Performance: 89.776 0.267 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (54 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (118 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -83641,9 +83661,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 284.988 0.084 +84: Performance: 121.176 0.198 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83695,9 +83715,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.014 0.014 99.5 84: (ns/day) (hour/ns) -84: Performance: 318.772 0.075 +84: Performance: 103.048 0.233 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83751,9 +83771,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 353.854 0.068 +84: Performance: 118.681 0.202 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83808,9 +83828,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.012 0.012 98.1 84: (ns/day) (hour/ns) -84: Performance: 307.185 0.078 +84: Performance: 124.711 0.192 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83865,9 +83885,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.2 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 332.592 0.072 +84: Performance: 124.987 0.192 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83922,12 +83942,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.012 0.013 99.3 84: (ns/day) (hour/ns) -84: Performance: 288.390 0.083 +84: Performance: 117.106 0.205 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (55 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (182 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -83972,9 +83992,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 300.928 0.080 +84: Performance: 134.156 0.179 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84018,9 +84038,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 386.559 0.062 +84: Performance: 253.460 0.095 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84066,9 +84086,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.004 99.3 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 417.271 0.058 +84: Performance: 205.620 0.117 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84115,9 +84135,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 307.983 0.078 +84: Performance: 166.972 0.144 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84164,9 +84184,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 278.332 0.086 +84: Performance: 136.345 0.176 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -84213,12 +84233,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 272.520 0.088 +84: Performance: 153.390 0.156 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (55 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (112 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -84263,9 +84283,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 237.028 0.101 +84: Performance: 200.351 0.120 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84309,9 +84329,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 306.467 0.078 +84: Performance: 139.078 0.173 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84357,9 +84377,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 410.077 0.059 +84: Performance: 174.477 0.138 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84406,9 +84426,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 264.063 0.091 +84: Performance: 150.873 0.159 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84455,9 +84475,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.4 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 320.114 0.075 +84: Performance: 178.941 0.134 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84504,12 +84524,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.3 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 327.465 0.073 +84: Performance: 146.343 0.164 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (54 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (103 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -84558,9 +84578,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.011 0.011 99.6 84: (ns/day) (hour/ns) -84: Performance: 275.149 0.087 +84: Performance: 132.846 0.181 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84608,9 +84628,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.5 +84: Time: 0.008 0.008 99.3 84: (ns/day) (hour/ns) -84: Performance: 327.935 0.073 +84: Performance: 192.525 0.125 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84668,9 +84688,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.012 0.013 99.0 84: (ns/day) (hour/ns) -84: Performance: 274.438 0.087 +84: Performance: 116.495 0.206 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84729,9 +84749,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.8 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 209.039 0.115 +84: Performance: 87.403 0.275 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84790,9 +84810,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.006 99.7 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 266.335 0.090 +84: Performance: 96.569 0.249 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84851,12 +84871,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.017 0.017 99.8 84: (ns/day) (hour/ns) -84: Performance: 256.991 0.093 +84: Performance: 88.799 0.270 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (59 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (144 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -84913,9 +84933,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.016 0.016 99.7 84: (ns/day) (hour/ns) -84: Performance: 204.583 0.117 +84: Performance: 93.392 0.257 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84971,9 +84991,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 270.415 0.089 +84: Performance: 107.251 0.224 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85031,9 +85051,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 316.398 0.076 +84: Performance: 96.581 0.248 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85092,9 +85112,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.8 +84: Time: 0.021 0.021 99.8 84: (ns/day) (hour/ns) -84: Performance: 195.351 0.123 +84: Performance: 68.893 0.348 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85153,9 +85173,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.017 0.017 99.7 84: (ns/day) (hour/ns) -84: Performance: 224.209 0.107 +84: Performance: 85.925 0.279 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -85214,12 +85234,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 232.064 0.103 +84: Performance: 101.885 0.236 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (65 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (165 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -85268,9 +85288,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.7 +84: Time: 0.018 0.018 99.7 84: (ns/day) (hour/ns) -84: Performance: 223.331 0.107 +84: Performance: 82.846 0.290 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85318,9 +85338,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.017 0.017 99.7 84: (ns/day) (hour/ns) -84: Performance: 262.354 0.091 +84: Performance: 88.433 0.271 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85370,9 +85390,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) -84: Performance: 242.562 0.099 +84: Performance: 138.940 0.173 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85423,9 +85443,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.8 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 183.024 0.131 +84: Performance: 107.279 0.224 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85476,9 +85496,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.019 0.019 99.7 84: (ns/day) (hour/ns) -84: Performance: 243.791 0.098 +84: Performance: 78.131 0.307 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85529,12 +85549,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.7 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 241.687 0.099 +84: Performance: 97.993 0.245 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (64 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (161 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -85579,9 +85599,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.7 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 158.142 0.152 +84: Performance: 109.165 0.220 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85625,9 +85645,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.6 +84: Time: 0.009 0.009 97.2 84: (ns/day) (hour/ns) -84: Performance: 277.692 0.086 +84: Performance: 165.848 0.145 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85681,9 +85701,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.008 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 330.433 0.073 +84: Performance: 172.648 0.139 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85738,9 +85758,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.016 0.017 99.6 84: (ns/day) (hour/ns) -84: Performance: 193.656 0.124 +84: Performance: 88.994 0.270 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85795,9 +85815,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.065 0.065 99.9 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 22.512 1.066 +84: Performance: 113.522 0.211 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85852,12 +85872,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.017 0.017 99.6 84: (ns/day) (hour/ns) -84: Performance: 259.546 0.092 +84: Performance: 84.868 0.283 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (123 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (142 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -85910,9 +85930,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 226.160 0.106 +84: Performance: 123.794 0.194 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85964,9 +85984,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 247.433 0.097 +84: Performance: 115.291 0.208 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86020,9 +86040,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.011 0.011 99.2 84: (ns/day) (hour/ns) -84: Performance: 227.496 0.105 +84: Performance: 137.984 0.174 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86077,9 +86097,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 246.967 0.097 +84: Performance: 106.179 0.226 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86134,9 +86154,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 222.718 0.108 +84: Performance: 141.969 0.169 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -86191,12 +86211,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.7 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 182.255 0.132 +84: Performance: 145.489 0.165 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (67 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (120 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -86241,9 +86261,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.013 0.013 99.5 84: (ns/day) (hour/ns) -84: Performance: 218.678 0.110 +84: Performance: 116.354 0.206 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86287,9 +86307,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 313.708 0.077 +84: Performance: 181.669 0.132 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86335,9 +86355,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 99.2 84: (ns/day) (hour/ns) -84: Performance: 311.787 0.077 +84: Performance: 192.717 0.125 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86384,9 +86404,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 223.647 0.107 +84: Performance: 157.266 0.153 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86433,9 +86453,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 248.021 0.097 +84: Performance: 156.934 0.153 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86482,12 +86502,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.010 99.3 +84: Time: 0.009 0.009 99.6 84: (ns/day) (hour/ns) -84: Performance: 154.517 0.155 +84: Performance: 158.041 0.152 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (66 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (97 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -86532,9 +86552,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 228.255 0.105 +84: Performance: 130.934 0.183 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86578,9 +86598,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 255.393 0.094 +84: Performance: 173.089 0.139 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86634,9 +86654,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 323.119 0.074 +84: Performance: 181.306 0.132 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86691,9 +86711,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 232.274 0.103 +84: Performance: 141.340 0.170 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86748,9 +86768,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.5 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 272.508 0.088 +84: Performance: 109.664 0.219 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86805,12 +86825,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 244.148 0.098 +84: Performance: 123.427 0.194 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (61 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (101 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -86865,9 +86885,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.6 +84: Time: 0.011 0.011 99.6 84: (ns/day) (hour/ns) -84: Performance: 182.450 0.132 +84: Performance: 132.523 0.181 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86921,9 +86941,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 257.120 0.093 +84: Performance: 176.612 0.136 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86987,9 +87007,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.008 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 216.564 0.111 +84: Performance: 184.477 0.130 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87054,9 +87074,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.1 +84: Time: 0.013 0.013 99.6 84: (ns/day) (hour/ns) -84: Performance: 197.639 0.121 +84: Performance: 113.553 0.211 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87121,9 +87141,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 230.311 0.104 +84: Performance: 133.139 0.180 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -87188,12 +87208,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.5 +84: Time: 0.011 0.011 99.2 84: (ns/day) (hour/ns) -84: Performance: 168.299 0.143 +84: Performance: 136.296 0.176 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (72 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (106 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -87238,9 +87258,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 212.047 0.113 +84: Performance: 118.489 0.203 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87284,9 +87304,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.4 +84: Time: 0.009 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 327.743 0.073 +84: Performance: 153.961 0.156 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87332,9 +87352,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.5 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 227.353 0.106 +84: Performance: 164.116 0.146 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87381,9 +87401,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.6 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 217.205 0.110 +84: Performance: 124.832 0.192 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87430,9 +87450,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.3 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 250.227 0.096 +84: Performance: 105.593 0.227 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87479,18 +87499,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.6 +84: Time: 0.019 0.019 99.8 84: (ns/day) (hour/ns) -84: Performance: 242.486 0.099 +84: Performance: 77.686 0.309 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (61 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1657 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (122 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (3216 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (1688 ms total) +84: [==========] 25 tests from 1 test suite ran. (3416 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 1.70 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 3.43 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -87553,18 +87573,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 198.2 +85: Time: 0.029 0.014 199.1 85: (ns/day) (hour/ns) -85: Performance: 201.126 0.119 +85: Performance: 102.558 0.234 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87617,18 +87637,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 3.2%. +85: The balanceable part of the MD step is 31%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: 85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.8 +85: Time: 0.017 0.009 198.4 85: (ns/day) (hour/ns) -85: Performance: 367.917 0.065 +85: Performance: 167.344 0.143 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87691,18 +87711,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.9%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 19%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 41 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 198.0 +85: Time: 0.019 0.010 196.7 85: (ns/day) (hour/ns) -85: Performance: 382.456 0.063 +85: Performance: 153.533 0.156 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87766,18 +87786,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 34%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 4.0%. +85: The balanceable part of the MD step is 18%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.7 +85: Time: 0.020 0.010 196.8 85: (ns/day) (hour/ns) -85: Performance: 283.970 0.085 +85: Performance: 141.522 0.170 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87841,18 +87861,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 5.0%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 26%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 198.9 +85: Time: 0.031 0.016 198.3 85: (ns/day) (hour/ns) -85: Performance: 188.946 0.127 +85: Performance: 93.162 0.258 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87916,21 +87936,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.1%. +85: Average load imbalance: 4.6%. 85: The balanceable part of the MD step is 36%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 198.5 +85: Time: 0.019 0.010 197.8 85: (ns/day) (hour/ns) -85: Performance: 224.888 0.107 +85: Performance: 150.508 0.159 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (70 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (133 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -87992,18 +88012,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 0.1%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.0%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.246 0.623 200.0 +85: Time: 0.017 0.008 198.4 85: (ns/day) (hour/ns) -85: Performance: 2.358 10.177 +85: Performance: 173.535 0.138 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88064,18 +88084,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.165 0.083 199.8 +85: Time: 0.013 0.007 197.1 85: (ns/day) (hour/ns) -85: Performance: 17.789 1.349 +85: Performance: 215.847 0.111 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88138,18 +88158,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 5.6%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.0%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.780 0.890 200.0 +85: Time: 0.014 0.007 197.8 85: (ns/day) (hour/ns) -85: Performance: 1.650 14.544 +85: Performance: 209.352 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88213,18 +88233,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.674 0.837 200.0 +85: Time: 0.018 0.009 198.3 85: (ns/day) (hour/ns) -85: Performance: 1.755 13.676 +85: Performance: 166.146 0.144 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88288,18 +88308,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.8%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: Average load imbalance: 3.0%. +85: The balanceable part of the MD step is 22%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.797 0.899 200.0 +85: Time: 0.019 0.009 198.3 85: (ns/day) (hour/ns) -85: Performance: 1.634 14.686 +85: Performance: 156.844 0.153 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -88363,21 +88383,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.3%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 63 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.096 1.048 200.0 +85: Time: 0.024 0.012 198.7 85: (ns/day) (hour/ns) -85: Performance: 1.402 17.123 +85: Performance: 122.687 0.196 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (5371 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (104 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -88431,18 +88451,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 0.7%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.701 0.851 200.0 +85: Time: 0.018 0.009 198.1 85: (ns/day) (hour/ns) -85: Performance: 1.727 13.901 +85: Performance: 163.441 0.147 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88495,18 +88515,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 0%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.0%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.901 0.951 200.0 +85: Time: 0.013 0.007 197.9 85: (ns/day) (hour/ns) -85: Performance: 1.545 15.532 +85: Performance: 216.203 0.111 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88561,18 +88581,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.9%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 2.4%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 2.626 1.313 200.0 +85: Time: 0.013 0.007 197.2 85: (ns/day) (hour/ns) -85: Performance: 1.119 21.453 +85: Performance: 223.518 0.107 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88628,18 +88648,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.3%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 3.2%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.657 0.828 200.0 +85: Time: 0.021 0.010 198.1 85: (ns/day) (hour/ns) -85: Performance: 1.773 13.537 +85: Performance: 140.082 0.171 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88694,20 +88714,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.9%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 0.6%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.288 0.644 200.0 +85: Time: 0.016 0.008 197.8 85: (ns/day) (hour/ns) -85: Performance: 2.281 10.522 +85: Performance: 184.027 0.130 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88762,22 +88781,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.7%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.4%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.6%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 186.8 +85: Time: 0.016 0.008 197.8 85: (ns/day) (hour/ns) -85: Performance: 214.797 0.112 +85: Performance: 179.549 0.134 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (5024 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (93 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -88831,18 +88851,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.3 +85: Time: 0.017 0.009 198.0 85: (ns/day) (hour/ns) -85: Performance: 220.691 0.109 +85: Performance: 170.656 0.141 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88894,19 +88914,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.3%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 41 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 196.6 +85: Time: 0.012 0.006 197.4 85: (ns/day) (hour/ns) -85: Performance: 386.960 0.062 +85: Performance: 243.772 0.098 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88961,9 +88982,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.5%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Average load imbalance: 6.6%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -88971,9 +88992,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 197.2 +85: Time: 0.012 0.006 197.5 85: (ns/day) (hour/ns) -85: Performance: 325.501 0.074 +85: Performance: 238.843 0.100 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89028,19 +89049,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.6%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.8 +85: Time: 0.020 0.010 198.1 85: (ns/day) (hour/ns) -85: Performance: 291.364 0.082 +85: Performance: 142.295 0.169 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89096,18 +89118,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.6%. +85: Average load imbalance: 0.8%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.2 +85: Time: 0.017 0.008 198.0 85: (ns/day) (hour/ns) -85: Performance: 315.128 0.076 +85: Performance: 175.323 0.137 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -89162,22 +89184,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.8%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 6.2%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.4 +85: Time: 0.019 0.009 198.0 85: (ns/day) (hour/ns) -85: Performance: 258.740 0.093 +85: Performance: 156.918 0.153 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (65 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (93 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -89228,9 +89251,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.1 +85: Time: 0.017 0.008 198.0 85: (ns/day) (hour/ns) -85: Performance: 320.280 0.075 +85: Performance: 175.653 0.137 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89276,13 +89299,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 195.9 +85: Time: 0.018 0.009 198.3 85: (ns/day) (hour/ns) -85: Performance: 431.490 0.056 +85: Performance: 161.329 0.149 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89338,13 +89361,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.6 +85: Time: 0.012 0.006 198.0 85: (ns/day) (hour/ns) -85: Performance: 287.583 0.083 +85: Performance: 235.312 0.102 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89405,9 +89428,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.017 0.008 197.6 85: (ns/day) (hour/ns) -85: Performance: 282.053 0.085 +85: Performance: 174.262 0.138 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89468,9 +89491,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.4 +85: Time: 0.016 0.008 198.3 85: (ns/day) (hour/ns) -85: Performance: 302.027 0.079 +85: Performance: 185.499 0.129 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89531,12 +89554,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.1 +85: Time: 0.015 0.007 198.3 85: (ns/day) (hour/ns) -85: Performance: 293.950 0.082 +85: Performance: 199.575 0.120 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (59 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (93 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -89591,13 +89614,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.0 +85: Time: 0.016 0.008 198.1 85: (ns/day) (hour/ns) -85: Performance: 279.982 0.086 +85: Performance: 186.744 0.129 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89651,13 +89674,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.2 +85: Time: 0.014 0.007 198.2 85: (ns/day) (hour/ns) -85: Performance: 372.388 0.064 +85: Performance: 202.169 0.119 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89713,13 +89736,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 195.8 +85: Time: 0.015 0.007 197.9 85: (ns/day) (hour/ns) -85: Performance: 345.344 0.069 +85: Performance: 196.207 0.122 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89780,9 +89803,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.5 +85: Time: 0.018 0.009 198.5 85: (ns/day) (hour/ns) -85: Performance: 256.515 0.094 +85: Performance: 165.465 0.145 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89839,13 +89862,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 197.8 +85: Time: 0.015 0.008 198.2 85: (ns/day) (hour/ns) -85: Performance: 341.080 0.070 +85: Performance: 193.928 0.124 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89902,16 +89925,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 196.7 +85: Time: 0.017 0.009 198.4 85: (ns/day) (hour/ns) -85: Performance: 377.823 0.064 +85: Performance: 172.653 0.139 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (55 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (95 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -89962,9 +89985,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.3 +85: Time: 0.017 0.009 198.5 85: (ns/day) (hour/ns) -85: Performance: 290.951 0.082 +85: Performance: 169.054 0.142 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90014,9 +90037,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 197.3 +85: Time: 0.011 0.006 197.8 85: (ns/day) (hour/ns) -85: Performance: 432.580 0.055 +85: Performance: 265.956 0.090 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90064,13 +90087,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 195.7 +85: Time: 0.012 0.006 197.9 85: (ns/day) (hour/ns) -85: Performance: 458.207 0.052 +85: Performance: 237.852 0.101 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90123,9 +90146,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.6 +85: Time: 0.013 0.007 197.7 85: (ns/day) (hour/ns) -85: Performance: 380.049 0.063 +85: Performance: 215.892 0.111 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90178,9 +90201,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.1 +85: Time: 0.016 0.008 198.4 85: (ns/day) (hour/ns) -85: Performance: 349.676 0.069 +85: Performance: 185.220 0.130 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -90229,16 +90252,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 199.2 +85: Time: 0.015 0.008 198.3 85: (ns/day) (hour/ns) -85: Performance: 115.631 0.208 +85: Performance: 195.036 0.123 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (58 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (85 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -90285,13 +90308,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.4 +85: Time: 0.017 0.009 198.4 85: (ns/day) (hour/ns) -85: Performance: 239.349 0.100 +85: Performance: 167.180 0.144 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90337,13 +90360,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.7 +85: Time: 0.011 0.006 197.9 85: (ns/day) (hour/ns) -85: Performance: 373.381 0.064 +85: Performance: 254.612 0.094 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90391,13 +90414,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 195.6 +85: Time: 0.013 0.006 198.1 85: (ns/day) (hour/ns) -85: Performance: 433.174 0.055 +85: Performance: 228.678 0.105 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90450,9 +90473,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.6 +85: Time: 0.014 0.007 198.0 85: (ns/day) (hour/ns) -85: Performance: 376.334 0.064 +85: Performance: 206.357 0.116 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90505,9 +90528,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.7 +85: Time: 0.021 0.010 198.5 85: (ns/day) (hour/ns) -85: Performance: 262.723 0.091 +85: Performance: 140.662 0.171 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90556,16 +90579,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.1 +85: Time: 0.016 0.008 198.4 85: (ns/day) (hour/ns) -85: Performance: 253.789 0.095 +85: Performance: 182.858 0.131 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (55 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (93 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -90617,13 +90640,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.8 +85: Time: 0.015 0.008 198.3 85: (ns/day) (hour/ns) -85: Performance: 226.688 0.106 +85: Performance: 190.926 0.126 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90678,9 +90701,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 196.1 +85: Time: 0.011 0.006 197.4 85: (ns/day) (hour/ns) -85: Performance: 513.511 0.047 +85: Performance: 266.560 0.090 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90741,13 +90764,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 198.0 +85: Time: 0.012 0.006 198.1 85: (ns/day) (hour/ns) -85: Performance: 390.170 0.062 +85: Performance: 245.383 0.098 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90809,13 +90832,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.4 +85: Time: 0.015 0.008 198.3 85: (ns/day) (hour/ns) -85: Performance: 297.613 0.081 +85: Performance: 191.103 0.126 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90877,13 +90900,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 198.5 +85: Time: 0.015 0.008 197.1 85: (ns/day) (hour/ns) -85: Performance: 250.314 0.096 +85: Performance: 187.357 0.128 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90949,12 +90972,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.0 +85: Time: 0.014 0.007 197.6 85: (ns/day) (hour/ns) -85: Performance: 298.869 0.080 +85: Performance: 210.997 0.114 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (57 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (86 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -91014,13 +91037,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.245 0.123 199.9 +85: Time: 0.037 0.019 199.3 85: (ns/day) (hour/ns) -85: Performance: 11.971 2.005 +85: Performance: 78.284 0.307 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91079,13 +91102,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 196.4 +85: Time: 0.013 0.007 196.7 85: (ns/day) (hour/ns) -85: Performance: 423.452 0.057 +85: Performance: 221.163 0.109 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91146,13 +91169,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 197.5 +85: Time: 0.014 0.007 198.0 85: (ns/day) (hour/ns) -85: Performance: 423.641 0.057 +85: Performance: 212.607 0.113 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91214,13 +91237,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 197.8 +85: Time: 0.030 0.015 198.7 85: (ns/day) (hour/ns) -85: Performance: 297.966 0.081 +85: Performance: 97.335 0.247 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91282,13 +91305,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 197.5 +85: Time: 0.019 0.010 190.5 85: (ns/day) (hour/ns) -85: Performance: 329.885 0.073 +85: Performance: 149.917 0.160 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -91354,12 +91377,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.9 +85: Time: 0.020 0.010 197.7 85: (ns/day) (hour/ns) -85: Performance: 373.868 0.064 +85: Performance: 142.320 0.169 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (171 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (122 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -91411,13 +91434,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 198.4 +85: Time: 0.020 0.010 198.0 85: (ns/day) (hour/ns) -85: Performance: 267.259 0.090 +85: Performance: 146.901 0.163 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91472,9 +91495,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 196.7 +85: Time: 0.015 0.008 197.4 85: (ns/day) (hour/ns) -85: Performance: 371.927 0.065 +85: Performance: 191.240 0.125 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91527,13 +91550,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 198.0 +85: Time: 0.013 0.007 197.0 85: (ns/day) (hour/ns) -85: Performance: 358.821 0.067 +85: Performance: 223.388 0.107 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91587,13 +91610,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.2 +85: Time: 0.017 0.009 197.7 85: (ns/day) (hour/ns) -85: Performance: 307.614 0.078 +85: Performance: 167.683 0.143 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91647,13 +91670,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.0 +85: Time: 0.018 0.009 197.9 85: (ns/day) (hour/ns) -85: Performance: 319.309 0.075 +85: Performance: 157.861 0.152 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91707,16 +91730,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 197.6 +85: Time: 0.015 0.008 197.7 85: (ns/day) (hour/ns) -85: Performance: 313.884 0.076 +85: Performance: 192.413 0.125 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (57 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (103 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -91772,9 +91795,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.1 +85: Time: 0.015 0.008 198.2 85: (ns/day) (hour/ns) -85: Performance: 321.291 0.075 +85: Performance: 189.452 0.127 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91825,13 +91848,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 195.9 +85: Time: 0.012 0.006 197.8 85: (ns/day) (hour/ns) -85: Performance: 425.970 0.056 +85: Performance: 244.517 0.098 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91884,13 +91907,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 196.8 +85: Time: 0.012 0.006 197.2 85: (ns/day) (hour/ns) -85: Performance: 448.125 0.054 +85: Performance: 239.866 0.100 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91948,9 +91971,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.9 +85: Time: 0.018 0.009 197.9 85: (ns/day) (hour/ns) -85: Performance: 206.971 0.116 +85: Performance: 159.355 0.151 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92004,13 +92027,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.2 +85: Time: 0.030 0.015 197.6 85: (ns/day) (hour/ns) -85: Performance: 292.957 0.082 +85: Performance: 97.691 0.246 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -92064,16 +92087,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.1 +85: Time: 0.022 0.011 198.7 85: (ns/day) (hour/ns) -85: Performance: 311.424 0.077 +85: Performance: 131.770 0.182 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (56 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (101 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -92120,13 +92143,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 198.5 +85: Time: 0.019 0.010 198.8 85: (ns/day) (hour/ns) -85: Performance: 303.306 0.079 +85: Performance: 149.937 0.160 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92176,9 +92199,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 198.2 +85: Time: 0.015 0.007 198.4 85: (ns/day) (hour/ns) -85: Performance: 413.560 0.058 +85: Performance: 196.752 0.122 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92234,13 +92257,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 43 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 197.6 +85: Time: 0.013 0.006 197.8 85: (ns/day) (hour/ns) -85: Performance: 410.912 0.058 +85: Performance: 226.355 0.106 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92297,13 +92320,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 198.3 +85: Time: 0.033 0.017 199.0 85: (ns/day) (hour/ns) -85: Performance: 259.985 0.092 +85: Performance: 87.822 0.273 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92360,13 +92383,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.6 +85: Time: 0.018 0.009 198.6 85: (ns/day) (hour/ns) -85: Performance: 356.929 0.067 +85: Performance: 166.712 0.144 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92427,12 +92450,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 197.1 +85: Time: 0.016 0.008 198.5 85: (ns/day) (hour/ns) -85: Performance: 393.384 0.061 +85: Performance: 186.095 0.129 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (53 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (143 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -92487,13 +92510,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 198.2 +85: Time: 0.069 0.035 199.5 85: (ns/day) (hour/ns) -85: Performance: 364.457 0.066 +85: Performance: 42.221 0.568 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92547,13 +92570,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 197.8 +85: Time: 0.014 0.007 198.3 85: (ns/day) (hour/ns) -85: Performance: 429.355 0.056 +85: Performance: 208.121 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92613,9 +92636,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 197.7 +85: Time: 0.013 0.007 195.9 85: (ns/day) (hour/ns) -85: Performance: 461.226 0.052 +85: Performance: 215.964 0.111 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92672,13 +92695,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.3 +85: Time: 0.023 0.011 198.3 85: (ns/day) (hour/ns) -85: Performance: 308.037 0.078 +85: Performance: 128.795 0.186 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92735,13 +92758,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 198.2 +85: Time: 0.017 0.009 198.0 85: (ns/day) (hour/ns) -85: Performance: 339.942 0.071 +85: Performance: 172.332 0.139 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92802,12 +92825,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 198.1 +85: Time: 0.022 0.011 192.6 85: (ns/day) (hour/ns) -85: Performance: 337.983 0.071 +85: Performance: 131.474 0.183 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (52 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (306 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -92854,13 +92877,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 198.3 +85: Time: 0.055 0.027 199.4 85: (ns/day) (hour/ns) -85: Performance: 325.020 0.074 +85: Performance: 53.592 0.448 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92906,13 +92929,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 197.6 +85: Time: 0.048 0.024 199.4 85: (ns/day) (hour/ns) -85: Performance: 452.802 0.053 +85: Performance: 61.321 0.391 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92960,13 +92983,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 197.8 +85: Time: 0.014 0.007 197.9 85: (ns/day) (hour/ns) -85: Performance: 431.716 0.056 +85: Performance: 211.632 0.113 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93015,13 +93038,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 196.3 +85: Time: 0.017 0.009 198.2 85: (ns/day) (hour/ns) -85: Performance: 386.826 0.062 +85: Performance: 169.662 0.141 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93070,13 +93093,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 198.1 +85: Time: 0.017 0.009 196.7 85: (ns/day) (hour/ns) -85: Performance: 385.423 0.062 +85: Performance: 167.489 0.143 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -93125,16 +93148,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 197.1 +85: Time: 0.017 0.009 198.3 85: (ns/day) (hour/ns) -85: Performance: 388.411 0.062 +85: Performance: 167.994 0.143 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (49 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (233 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -93181,13 +93204,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 198.3 +85: Time: 0.021 0.010 198.5 85: (ns/day) (hour/ns) -85: Performance: 340.731 0.070 +85: Performance: 140.451 0.171 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93233,13 +93256,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 197.1 +85: Time: 0.013 0.007 197.4 85: (ns/day) (hour/ns) -85: Performance: 470.436 0.051 +85: Performance: 224.806 0.107 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93287,13 +93310,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 197.4 +85: Time: 0.012 0.006 197.8 85: (ns/day) (hour/ns) -85: Performance: 466.800 0.051 +85: Performance: 246.192 0.097 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93342,13 +93365,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 49 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.0 +85: Time: 0.050 0.025 199.3 85: (ns/day) (hour/ns) -85: Performance: 344.206 0.070 +85: Performance: 58.634 0.409 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93397,13 +93420,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.8 +85: Time: 0.017 0.008 198.3 85: (ns/day) (hour/ns) -85: Performance: 379.253 0.063 +85: Performance: 175.421 0.137 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93452,16 +93475,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 197.8 +85: Time: 0.015 0.008 197.7 85: (ns/day) (hour/ns) -85: Performance: 374.926 0.064 +85: Performance: 188.049 0.128 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (49 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (130 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -93515,15 +93538,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 1.3%. +85: The balanceable part of the MD step is 60%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.9 +85: Time: 0.017 0.009 197.1 85: (ns/day) (hour/ns) -85: Performance: 302.918 0.079 +85: Performance: 168.389 0.143 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93576,15 +93599,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 195.0 +85: Time: 0.014 0.007 195.5 85: (ns/day) (hour/ns) -85: Performance: 431.112 0.056 +85: Performance: 203.484 0.118 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93647,15 +93670,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.041 0.021 199.0 +85: Time: 0.014 0.007 195.3 85: (ns/day) (hour/ns) -85: Performance: 70.813 0.339 +85: Performance: 207.963 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93719,15 +93742,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.2%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 1.0%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 196.1 +85: Time: 0.024 0.012 195.7 85: (ns/day) (hour/ns) -85: Performance: 313.548 0.077 +85: Performance: 120.922 0.198 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93791,15 +93814,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 3.8%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 195.8 +85: Time: 0.025 0.013 197.8 85: (ns/day) (hour/ns) -85: Performance: 322.696 0.074 +85: Performance: 114.893 0.209 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93863,18 +93886,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. +85: Average load imbalance: 1.6%. 85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.5 +85: Time: 0.022 0.011 197.3 85: (ns/day) (hour/ns) -85: Performance: 290.177 0.083 +85: Performance: 130.522 0.184 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (70 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (105 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -93936,15 +93959,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.4%. -85: The balanceable part of the MD step is 58%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.1%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 197.5 +85: Time: 0.022 0.011 197.6 85: (ns/day) (hour/ns) -85: Performance: 248.576 0.097 +85: Performance: 129.147 0.186 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94005,15 +94028,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 195.6 +85: Time: 0.017 0.010 177.2 85: (ns/day) (hour/ns) -85: Performance: 351.462 0.068 +85: Performance: 150.760 0.159 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94076,15 +94099,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.4%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 195.8 +85: Time: 0.036 0.018 197.9 85: (ns/day) (hour/ns) -85: Performance: 309.959 0.077 +85: Performance: 81.062 0.296 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94148,15 +94171,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 196.2 +85: Time: 0.022 0.011 196.7 85: (ns/day) (hour/ns) -85: Performance: 284.705 0.084 +85: Performance: 131.516 0.182 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94220,15 +94243,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.0 +85: Time: 0.071 0.036 198.9 85: (ns/day) (hour/ns) -85: Performance: 254.423 0.094 +85: Performance: 40.960 0.586 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -94291,20 +94314,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.4%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.0%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 196.9 +85: Time: 0.024 0.012 196.7 85: (ns/day) (hour/ns) -85: Performance: 267.898 0.090 +85: Performance: 118.874 0.202 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (56 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (179 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -94358,15 +94380,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 60%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 197.5 +85: Time: 0.029 0.014 198.0 85: (ns/day) (hour/ns) -85: Performance: 261.986 0.092 +85: Performance: 102.032 0.235 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94419,15 +94441,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 195.4 +85: Time: 0.019 0.010 195.4 85: (ns/day) (hour/ns) -85: Performance: 343.448 0.070 +85: Performance: 150.479 0.159 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94482,15 +94504,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.4%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 0.7%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 194.4 +85: Time: 0.018 0.009 194.9 85: (ns/day) (hour/ns) -85: Performance: 309.866 0.077 +85: Performance: 158.748 0.151 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94546,15 +94568,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 2.5%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.2 +85: Time: 0.023 0.012 197.1 85: (ns/day) (hour/ns) -85: Performance: 274.097 0.088 +85: Performance: 126.957 0.189 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94609,17 +94631,16 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.0%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.7%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.0%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.9 +85: Time: 0.025 0.013 195.7 85: (ns/day) (hour/ns) -85: Performance: 282.227 0.085 +85: Performance: 115.091 0.209 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94675,18 +94696,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 30%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.1 +85: Time: 0.029 0.015 196.3 85: (ns/day) (hour/ns) -85: Performance: 284.547 0.084 +85: Performance: 98.169 0.244 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (58 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (144 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -94734,9 +94755,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 195.7 +85: Time: 0.024 0.012 197.0 85: (ns/day) (hour/ns) -85: Performance: 271.781 0.088 +85: Performance: 121.860 0.197 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94783,9 +94804,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 194.1 +85: Time: 0.015 0.008 193.7 85: (ns/day) (hour/ns) -85: Performance: 342.550 0.070 +85: Performance: 191.222 0.126 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94842,9 +94863,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.004 194.4 +85: Time: 0.016 0.008 195.7 85: (ns/day) (hour/ns) -85: Performance: 327.065 0.073 +85: Performance: 185.211 0.130 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94902,9 +94923,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 195.7 +85: Time: 0.021 0.011 196.5 85: (ns/day) (hour/ns) -85: Performance: 307.630 0.078 +85: Performance: 134.360 0.179 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94962,9 +94983,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 195.7 +85: Time: 0.035 0.018 196.5 85: (ns/day) (hour/ns) -85: Performance: 236.142 0.102 +85: Performance: 83.354 0.288 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -95022,12 +95043,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 195.6 +85: Time: 0.038 0.019 197.1 85: (ns/day) (hour/ns) -85: Performance: 283.096 0.085 +85: Performance: 75.976 0.316 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (60 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (154 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -95083,9 +95104,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.2 +85: Time: 0.072 0.036 199.2 85: (ns/day) (hour/ns) -85: Performance: 239.418 0.100 +85: Performance: 40.649 0.590 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95140,9 +95161,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.010 0.005 194.8 +85: Time: 0.016 0.008 196.0 85: (ns/day) (hour/ns) -85: Performance: 300.737 0.080 +85: Performance: 182.739 0.131 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95199,9 +95220,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.391 0.196 199.8 +85: Time: 0.022 0.011 195.9 85: (ns/day) (hour/ns) -85: Performance: 7.509 3.196 +85: Performance: 132.984 0.180 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95259,9 +95280,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.042 0.021 196.8 +85: Time: 0.026 0.013 197.3 85: (ns/day) (hour/ns) -85: Performance: 69.635 0.345 +85: Performance: 111.741 0.215 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95319,9 +95340,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 195.9 +85: Time: 0.040 0.020 197.5 85: (ns/day) (hour/ns) -85: Performance: 200.501 0.120 +85: Performance: 72.536 0.331 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95379,12 +95400,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 195.9 +85: Time: 0.023 0.012 196.4 85: (ns/day) (hour/ns) -85: Performance: 215.873 0.111 +85: Performance: 127.215 0.189 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (342 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (309 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -95432,9 +95453,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.5 +85: Time: 0.026 0.013 197.6 85: (ns/day) (hour/ns) -85: Performance: 233.870 0.103 +85: Performance: 111.662 0.215 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95481,9 +95502,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 196.9 +85: Time: 0.023 0.012 195.7 85: (ns/day) (hour/ns) -85: Performance: 171.016 0.140 +85: Performance: 127.506 0.188 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95532,9 +95553,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 192.5 +85: Time: 0.020 0.010 195.3 85: (ns/day) (hour/ns) -85: Performance: 341.411 0.070 +85: Performance: 143.716 0.167 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95584,9 +95605,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.215 0.108 199.1 +85: Time: 0.022 0.011 194.8 85: (ns/day) (hour/ns) -85: Performance: 13.596 1.765 +85: Performance: 130.065 0.185 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95636,9 +95657,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 193.7 +85: Time: 0.073 0.037 199.0 85: (ns/day) (hour/ns) -85: Performance: 227.849 0.105 +85: Performance: 39.984 0.600 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95688,12 +95709,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 194.1 +85: Time: 0.021 0.011 196.9 85: (ns/day) (hour/ns) -85: Performance: 233.153 0.103 +85: Performance: 137.070 0.175 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (173 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (161 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -95741,9 +95762,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 196.7 +85: Time: 0.023 0.012 196.9 85: (ns/day) (hour/ns) -85: Performance: 206.202 0.116 +85: Performance: 127.143 0.189 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95790,9 +95811,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.006 181.9 +85: Time: 0.019 0.009 196.7 85: (ns/day) (hour/ns) -85: Performance: 241.540 0.099 +85: Performance: 155.259 0.155 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95849,9 +95870,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 194.4 +85: Time: 0.024 0.012 196.4 85: (ns/day) (hour/ns) -85: Performance: 320.614 0.075 +85: Performance: 122.736 0.196 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95909,9 +95930,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 195.6 +85: Time: 0.023 0.012 196.4 85: (ns/day) (hour/ns) -85: Performance: 236.346 0.102 +85: Performance: 126.537 0.190 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -95969,9 +95990,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 195.7 +85: Time: 0.024 0.012 196.5 85: (ns/day) (hour/ns) -85: Performance: 164.302 0.146 +85: Performance: 121.850 0.197 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -96029,12 +96050,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 190.5 +85: Time: 0.023 0.012 196.7 85: (ns/day) (hour/ns) -85: Performance: 203.669 0.118 +85: Performance: 127.281 0.189 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (72 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (128 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -96092,9 +96113,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 196.0 +85: Time: 0.024 0.012 197.2 85: (ns/day) (hour/ns) -85: Performance: 219.692 0.109 +85: Performance: 121.800 0.197 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96151,9 +96172,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.008 187.8 +85: Time: 0.023 0.012 195.4 85: (ns/day) (hour/ns) -85: Performance: 190.893 0.126 +85: Performance: 127.231 0.189 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96220,9 +96241,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 196.1 +85: Time: 0.023 0.012 195.2 85: (ns/day) (hour/ns) -85: Performance: 203.159 0.118 +85: Performance: 124.994 0.192 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96290,9 +96311,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 197.6 +85: Time: 0.026 0.013 196.0 85: (ns/day) (hour/ns) -85: Performance: 187.857 0.128 +85: Performance: 110.439 0.217 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96360,9 +96381,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.3 +85: Time: 0.026 0.013 196.8 85: (ns/day) (hour/ns) -85: Performance: 212.387 0.113 +85: Performance: 109.457 0.219 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96430,12 +96451,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.6 +85: Time: 0.024 0.012 195.9 85: (ns/day) (hour/ns) -85: Performance: 96.457 0.249 +85: Performance: 117.647 0.204 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (84 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (163 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -96483,9 +96504,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.014 0.007 197.5 +85: Time: 0.539 0.269 199.9 85: (ns/day) (hour/ns) -85: Performance: 201.031 0.119 +85: Performance: 5.451 4.403 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96532,9 +96553,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 195.4 +85: Time: 0.462 0.257 179.9 85: (ns/day) (hour/ns) -85: Performance: 325.759 0.074 +85: Performance: 5.716 4.199 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96583,9 +96604,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.012 0.006 196.6 +85: Time: 0.298 0.149 199.8 85: (ns/day) (hour/ns) -85: Performance: 237.096 0.101 +85: Performance: 9.863 2.433 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96635,9 +96656,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 197.8 +85: Time: 2.308 1.154 199.9 85: (ns/day) (hour/ns) -85: Performance: 154.573 0.155 +85: Performance: 1.272 18.863 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96687,9 +96708,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.2 +85: Time: 0.026 0.013 196.3 85: (ns/day) (hour/ns) -85: Performance: 122.879 0.195 +85: Performance: 113.016 0.212 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96739,18 +96760,18 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.036 0.018 199.0 +85: Time: 0.021 0.011 196.7 85: (ns/day) (hour/ns) -85: Performance: 80.093 0.300 +85: Performance: 138.847 0.173 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (87 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (12316 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (2076 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (5444 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (12368 ms total) +85: [==========] 25 tests from 1 test suite ran. (5702 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 12.38 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 5.72 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -96817,9 +96838,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.008 0.008 99.2 86: (ns/day) (hour/ns) -86: Performance: 293.851 0.082 +86: Performance: 182.029 0.132 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96876,9 +96897,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.7 +86: Time: 0.008 0.008 99.0 86: (ns/day) (hour/ns) -86: Performance: 93.282 0.257 +86: Performance: 176.375 0.136 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96945,9 +96966,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.044 0.044 99.9 +86: Time: 0.006 0.007 99.2 86: (ns/day) (hour/ns) -86: Performance: 33.396 0.719 +86: Performance: 225.712 0.106 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97015,9 +97036,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.7 +86: Time: 0.013 0.013 99.6 86: (ns/day) (hour/ns) -86: Performance: 62.604 0.383 +86: Performance: 110.129 0.218 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97085,9 +97106,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.049 0.049 99.9 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 29.983 0.800 +86: Performance: 164.296 0.146 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -97155,12 +97176,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.031 99.9 +86: Time: 0.055 0.055 99.8 86: (ns/day) (hour/ns) -86: Performance: 47.838 0.502 +86: Performance: 26.558 0.904 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2095 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1774 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -97218,9 +97239,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.033 99.8 +86: Time: 0.016 0.016 99.6 86: (ns/day) (hour/ns) -86: Performance: 45.046 0.533 +86: Performance: 89.160 0.269 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97277,9 +97298,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.251 0.251 100.0 +86: Time: 0.036 0.036 99.8 86: (ns/day) (hour/ns) -86: Performance: 5.845 4.106 +86: Performance: 40.695 0.590 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97338,9 +97359,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.8 +86: Time: 0.017 0.017 99.5 86: (ns/day) (hour/ns) -86: Performance: 270.867 0.089 +86: Performance: 88.285 0.272 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97400,9 +97421,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.033 0.033 99.9 +86: Time: 0.024 0.024 99.7 86: (ns/day) (hour/ns) -86: Performance: 44.121 0.544 +86: Performance: 60.903 0.394 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97462,9 +97483,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.094 0.094 99.9 +86: Time: 0.020 0.020 99.7 86: (ns/day) (hour/ns) -86: Performance: 15.664 1.532 +86: Performance: 73.919 0.325 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97524,12 +97545,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.113 0.113 99.9 +86: Time: 0.008 0.008 98.9 86: (ns/day) (hour/ns) -86: Performance: 12.946 1.854 +86: Performance: 180.742 0.133 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2010 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1470 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -97587,9 +97608,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.537 0.537 100.0 +86: Time: 0.010 0.010 99.3 86: (ns/day) (hour/ns) -86: Performance: 2.737 8.768 +86: Performance: 148.434 0.162 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97646,9 +97667,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.453 0.453 100.0 +86: Time: 0.233 0.233 100.0 86: (ns/day) (hour/ns) -86: Performance: 3.239 7.410 +86: Performance: 6.303 3.808 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97707,9 +97728,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 97.9 +86: Time: 0.006 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 453.218 0.053 +86: Performance: 224.642 0.107 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97769,9 +97790,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.012 0.013 99.4 86: (ns/day) (hour/ns) -86: Performance: 283.702 0.085 +86: Performance: 117.133 0.205 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97831,9 +97852,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.296 0.296 100.0 +86: Time: 0.009 0.009 99.0 86: (ns/day) (hour/ns) -86: Performance: 4.957 4.842 +86: Performance: 167.786 0.143 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97893,12 +97914,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.4 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 332.843 0.072 +86: Performance: 166.963 0.144 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2921 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1930 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -97952,9 +97973,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.103 0.103 100.0 +86: Time: 0.010 0.010 99.3 86: (ns/day) (hour/ns) -86: Performance: 14.224 1.687 +86: Performance: 153.176 0.157 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98007,9 +98028,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.366 0.366 100.0 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 4.013 5.980 +86: Performance: 170.729 0.141 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98072,9 +98093,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 313.500 0.077 +86: Performance: 206.537 0.116 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98138,9 +98159,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.3 +86: Time: 0.014 0.014 99.5 86: (ns/day) (hour/ns) -86: Performance: 167.099 0.144 +86: Performance: 103.763 0.231 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98204,9 +98225,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.4 +86: Time: 0.016 0.016 99.4 86: (ns/day) (hour/ns) -86: Performance: 165.572 0.145 +86: Performance: 89.485 0.268 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98270,12 +98291,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.011 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 190.060 0.126 +86: Performance: 130.637 0.184 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1932 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1781 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -98329,9 +98350,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.0 +86: Time: 0.013 0.013 99.4 86: (ns/day) (hour/ns) -86: Performance: 252.132 0.095 +86: Performance: 110.536 0.217 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98384,9 +98405,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.0 +86: Time: 0.008 0.008 99.1 86: (ns/day) (hour/ns) -86: Performance: 341.345 0.070 +86: Performance: 182.856 0.131 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98441,9 +98462,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.027 0.027 99.9 +86: Time: 0.067 0.067 99.9 86: (ns/day) (hour/ns) -86: Performance: 54.653 0.439 +86: Performance: 21.781 1.102 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98499,9 +98520,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.020 0.020 99.6 86: (ns/day) (hour/ns) -86: Performance: 270.867 0.089 +86: Performance: 72.518 0.331 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98557,9 +98578,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.030 0.030 99.7 86: (ns/day) (hour/ns) -86: Performance: 268.998 0.089 +86: Performance: 49.223 0.488 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98615,12 +98636,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.033 0.033 99.7 86: (ns/day) (hour/ns) -86: Performance: 239.404 0.100 +86: Performance: 44.407 0.540 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1384 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2782 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -98674,9 +98695,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.026 0.026 99.7 86: (ns/day) (hour/ns) -86: Performance: 199.243 0.120 +86: Performance: 56.554 0.424 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98729,9 +98750,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.2 +86: Time: 0.009 0.009 99.2 86: (ns/day) (hour/ns) -86: Performance: 315.798 0.076 +86: Performance: 165.172 0.145 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98786,9 +98807,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.006 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 164.797 0.146 +86: Performance: 225.745 0.106 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98844,9 +98865,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.5 +86: Time: 0.031 0.031 99.8 86: (ns/day) (hour/ns) -86: Performance: 181.696 0.132 +86: Performance: 47.960 0.500 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98902,9 +98923,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 218.213 0.110 +86: Performance: 169.494 0.142 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98960,12 +98981,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.184 0.184 100.0 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 7.964 3.013 +86: Performance: 170.465 0.141 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1817 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1578 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -99019,9 +99040,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 107.059 0.224 +86: Performance: 178.335 0.135 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99074,9 +99095,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.0 +86: Time: 0.010 0.010 99.5 86: (ns/day) (hour/ns) -86: Performance: 312.514 0.077 +86: Performance: 148.291 0.162 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99139,9 +99160,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.008 0.008 99.1 86: (ns/day) (hour/ns) -86: Performance: 295.798 0.081 +86: Performance: 179.814 0.133 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99205,9 +99226,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.922 0.922 100.0 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 1.594 15.060 +86: Performance: 179.207 0.134 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99271,9 +99292,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.278 0.278 100.0 +86: Time: 0.010 0.010 99.3 86: (ns/day) (hour/ns) -86: Performance: 5.285 4.541 +86: Performance: 146.266 0.164 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99337,12 +99358,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.351 0.351 100.0 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 4.181 5.741 +86: Performance: 173.421 0.138 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3291 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1409 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -99396,9 +99417,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.257 0.257 100.0 +86: Time: 0.016 0.016 99.7 86: (ns/day) (hour/ns) -86: Performance: 5.705 4.207 +86: Performance: 91.082 0.263 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99451,9 +99472,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.271 0.272 100.0 +86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) -86: Performance: 5.410 4.436 +86: Performance: 252.846 0.095 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99508,9 +99529,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.007 99.5 +86: Time: 0.006 0.006 99.2 86: (ns/day) (hour/ns) -86: Performance: 225.671 0.106 +86: Performance: 238.432 0.101 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99566,9 +99587,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.727 1.727 100.0 +86: Time: 0.077 0.077 99.9 86: (ns/day) (hour/ns) -86: Performance: 0.850 28.220 +86: Performance: 19.060 1.259 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99624,9 +99645,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.435 0.435 100.0 +86: Time: 0.140 0.140 100.0 86: (ns/day) (hour/ns) -86: Performance: 3.380 7.101 +86: Performance: 10.470 2.292 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99682,12 +99703,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.763 0.764 100.0 +86: Time: 0.008 0.008 99.2 86: (ns/day) (hour/ns) -86: Performance: 1.924 12.476 +86: Performance: 179.395 0.134 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (5435 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1631 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -99741,9 +99762,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.307 0.307 100.0 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 4.791 5.009 +86: Performance: 160.855 0.149 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99796,9 +99817,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.285 0.285 100.0 +86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) -86: Performance: 5.158 4.653 +86: Performance: 179.971 0.133 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99853,9 +99874,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.685 0.685 100.0 +86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) -86: Performance: 2.143 11.198 +86: Performance: 247.463 0.097 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99911,9 +99932,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.292 1.292 100.0 +86: Time: 0.014 0.014 99.6 86: (ns/day) (hour/ns) -86: Performance: 1.137 21.111 +86: Performance: 102.150 0.235 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -99969,9 +99990,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.807 0.807 100.0 +86: Time: 0.017 0.017 99.7 86: (ns/day) (hour/ns) -86: Performance: 1.820 13.184 +86: Performance: 85.510 0.281 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -100027,12 +100048,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.231 0.231 100.0 +86: Time: 0.025 0.025 99.8 86: (ns/day) (hour/ns) -86: Performance: 6.354 3.777 +86: Performance: 58.662 0.409 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (6075 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1391 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -100090,9 +100111,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.023 0.024 99.8 86: (ns/day) (hour/ns) -86: Performance: 259.963 0.092 +86: Performance: 62.490 0.384 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100149,9 +100170,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.025 0.025 99.9 86: (ns/day) (hour/ns) -86: Performance: 206.420 0.116 +86: Performance: 57.703 0.416 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100218,9 +100239,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.292 0.292 100.0 +86: Time: 0.018 0.018 99.8 86: (ns/day) (hour/ns) -86: Performance: 5.028 4.773 +86: Performance: 81.543 0.294 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100288,9 +100309,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.079 0.079 99.9 86: (ns/day) (hour/ns) -86: Performance: 201.103 0.119 +86: Performance: 18.597 1.291 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100358,9 +100379,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.020 0.020 99.7 86: (ns/day) (hour/ns) -86: Performance: 214.558 0.112 +86: Performance: 72.649 0.330 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100428,12 +100449,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.012 0.012 99.7 86: (ns/day) (hour/ns) -86: Performance: 160.236 0.150 +86: Performance: 124.992 0.192 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1866 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2275 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -100491,9 +100512,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.845 0.845 100.0 +86: Time: 0.012 0.012 99.5 86: (ns/day) (hour/ns) -86: Performance: 1.737 13.815 +86: Performance: 122.738 0.196 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100550,9 +100571,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.053 0.053 99.9 +86: Time: 0.013 0.013 99.6 86: (ns/day) (hour/ns) -86: Performance: 27.902 0.860 +86: Performance: 110.458 0.217 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100611,9 +100632,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 243.849 0.098 +86: Performance: 188.993 0.127 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100673,9 +100694,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.080 0.080 100.0 +86: Time: 0.147 0.147 100.0 86: (ns/day) (hour/ns) -86: Performance: 18.298 1.312 +86: Performance: 9.986 2.403 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100735,9 +100756,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.043 0.043 99.9 +86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) -86: Performance: 34.281 0.700 +86: Performance: 133.783 0.179 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100797,12 +100818,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.7 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 162.232 0.148 +86: Performance: 134.297 0.179 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2517 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1755 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -100856,9 +100877,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) -86: Performance: 171.413 0.140 +86: Performance: 135.478 0.177 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100911,9 +100932,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.8 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 80.772 0.297 +86: Performance: 177.166 0.135 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100976,9 +100997,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.497 0.497 100.0 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 2.955 8.122 +86: Performance: 148.994 0.161 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101042,9 +101063,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.144 0.144 100.0 +86: Time: 0.011 0.011 99.6 86: (ns/day) (hour/ns) -86: Performance: 10.171 2.360 +86: Performance: 134.628 0.178 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101108,9 +101129,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.070 0.070 99.9 +86: Time: 0.730 0.730 100.0 86: (ns/day) (hour/ns) -86: Performance: 20.839 1.152 +86: Performance: 2.012 11.931 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -101174,12 +101195,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.3 +86: Time: 0.010 0.010 99.3 86: (ns/day) (hour/ns) -86: Performance: 251.033 0.096 +86: Performance: 145.837 0.165 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2549 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2444 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -101233,9 +101254,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.885 0.885 100.0 +86: Time: 0.011 0.011 99.5 86: (ns/day) (hour/ns) -86: Performance: 1.659 14.463 +86: Performance: 128.108 0.187 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101288,9 +101309,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.029 99.9 +86: Time: 0.014 0.014 99.5 86: (ns/day) (hour/ns) -86: Performance: 49.942 0.481 +86: Performance: 104.141 0.230 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101345,9 +101366,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.423 0.423 100.0 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 3.475 6.907 +86: Performance: 189.242 0.127 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101403,9 +101424,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 2.308 2.308 100.0 +86: Time: 0.012 0.012 99.5 86: (ns/day) (hour/ns) -86: Performance: 0.636 37.715 +86: Performance: 125.055 0.192 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101461,9 +101482,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.469 1.469 100.0 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 1.000 24.001 +86: Performance: 146.768 0.164 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101519,18 +101540,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.498 1.498 100.0 +86: Time: 0.010 0.011 99.3 86: (ns/day) (hour/ns) -86: Performance: 0.981 24.470 +86: Performance: 139.430 0.172 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (8847 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (42745 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1544 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (23769 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (42770 ms total) +86: [==========] 13 tests from 1 test suite ran. (24059 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 42.78 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 24.08 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -101602,18 +101623,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.8%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: 87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.879 0.440 200.0 +87: Time: 0.253 0.127 199.8 87: (ns/day) (hour/ns) -87: Performance: 3.342 7.182 +87: Performance: 11.595 2.070 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101675,18 +101696,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.632 0.316 200.0 +87: Time: 0.015 0.008 198.2 87: (ns/day) (hour/ns) -87: Performance: 4.647 5.164 +87: Performance: 190.551 0.126 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101758,18 +101779,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.3%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 5.1%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.416 0.208 200.0 +87: Time: 0.015 0.008 198.5 87: (ns/day) (hour/ns) -87: Performance: 7.065 3.397 +87: Performance: 191.121 0.126 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101842,18 +101863,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.2%. -87: The balanceable part of the MD step is 33%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.708 0.354 200.0 +87: Time: 0.019 0.010 197.6 87: (ns/day) (hour/ns) -87: Performance: 4.150 5.784 +87: Performance: 150.716 0.159 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101925,19 +101946,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.6%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 7.7%. +87: The balanceable part of the MD step is 26%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.623 0.312 200.0 +87: Time: 0.022 0.011 198.7 87: (ns/day) (hour/ns) -87: Performance: 4.715 5.090 +87: Performance: 130.900 0.183 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -102010,21 +102031,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 4.2%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.586 0.293 200.0 +87: Time: 0.019 0.009 198.5 87: (ns/day) (hour/ns) -87: Performance: 5.008 4.792 +87: Performance: 156.890 0.153 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3811 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2094 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -102087,18 +102108,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.053 0.526 200.0 +87: Time: 0.022 0.011 198.7 87: (ns/day) (hour/ns) -87: Performance: 2.790 8.601 +87: Performance: 132.610 0.181 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102160,18 +102181,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.8%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.246 0.123 199.9 +87: Time: 0.017 0.008 197.8 87: (ns/day) (hour/ns) -87: Performance: 11.935 2.011 +87: Performance: 175.218 0.137 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102235,18 +102256,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 199.2 +87: Time: 0.013 0.007 198.2 87: (ns/day) (hour/ns) -87: Performance: 106.103 0.226 +87: Performance: 223.786 0.107 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102311,18 +102332,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.069 0.035 199.6 +87: Time: 0.020 0.010 198.0 87: (ns/day) (hour/ns) -87: Performance: 42.204 0.569 +87: Performance: 146.655 0.164 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102386,19 +102407,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.3%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 5.3%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.3%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.5 +87: Time: 0.015 0.008 198.6 87: (ns/day) (hour/ns) -87: Performance: 257.378 0.093 +87: Performance: 188.291 0.127 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102462,22 +102483,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 5.3%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 196.9 +87: Time: 0.024 0.012 198.2 87: (ns/day) (hour/ns) -87: Performance: 258.990 0.093 +87: Performance: 120.016 0.200 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2450 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1652 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -102540,18 +102561,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.3 +87: Time: 0.064 0.032 199.3 87: (ns/day) (hour/ns) -87: Performance: 216.389 0.111 +87: Performance: 46.070 0.521 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102613,18 +102634,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.297 0.149 199.9 +87: Time: 0.018 0.009 197.2 87: (ns/day) (hour/ns) -87: Performance: 9.869 2.432 +87: Performance: 158.331 0.152 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102687,19 +102708,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 5.2%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.1 +87: Time: 0.029 0.014 199.0 87: (ns/day) (hour/ns) -87: Performance: 244.110 0.098 +87: Performance: 101.687 0.236 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102763,19 +102784,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 6.6%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.8%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.1 +87: Time: 0.028 0.014 198.1 87: (ns/day) (hour/ns) -87: Performance: 176.995 0.136 +87: Performance: 102.775 0.234 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102840,18 +102861,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 4.5%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.018 194.2 +87: Time: 0.342 0.171 199.9 87: (ns/day) (hour/ns) -87: Performance: 83.406 0.288 +87: Performance: 8.573 2.800 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102916,21 +102937,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 4.0%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.6 +87: Time: 0.024 0.012 198.3 87: (ns/day) (hour/ns) -87: Performance: 164.307 0.146 +87: Performance: 122.970 0.195 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1630 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2059 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -102987,9 +103008,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.128 0.064 199.8 +87: Time: 0.016 0.008 198.1 87: (ns/day) (hour/ns) -87: Performance: 23.019 1.043 +87: Performance: 182.877 0.131 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103045,9 +103066,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.2 +87: Time: 0.013 0.007 197.4 87: (ns/day) (hour/ns) -87: Performance: 216.184 0.111 +87: Performance: 222.147 0.108 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103113,9 +103134,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.5 +87: Time: 0.011 0.006 198.1 87: (ns/day) (hour/ns) -87: Performance: 186.755 0.129 +87: Performance: 266.773 0.090 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103182,9 +103203,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.1 +87: Time: 0.015 0.007 198.5 87: (ns/day) (hour/ns) -87: Performance: 183.337 0.131 +87: Performance: 199.349 0.120 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103251,9 +103272,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.012 190.2 +87: Time: 0.016 0.008 198.5 87: (ns/day) (hour/ns) -87: Performance: 118.196 0.203 +87: Performance: 178.049 0.135 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103320,12 +103341,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 191.4 +87: Time: 0.017 0.009 196.5 87: (ns/day) (hour/ns) -87: Performance: 187.320 0.128 +87: Performance: 168.380 0.143 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1481 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1552 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -103382,9 +103403,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.069 0.035 199.5 +87: Time: 0.017 0.009 198.4 87: (ns/day) (hour/ns) -87: Performance: 42.367 0.566 +87: Performance: 167.918 0.143 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103440,9 +103461,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 181.6 +87: Time: 0.015 0.008 197.3 87: (ns/day) (hour/ns) -87: Performance: 268.103 0.090 +87: Performance: 189.353 0.127 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103500,9 +103521,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.5 +87: Time: 0.012 0.006 196.7 87: (ns/day) (hour/ns) -87: Performance: 199.398 0.120 +87: Performance: 244.881 0.098 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103561,9 +103582,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.091 0.046 199.7 +87: Time: 0.023 0.012 198.5 87: (ns/day) (hour/ns) -87: Performance: 32.203 0.745 +87: Performance: 127.632 0.188 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103622,9 +103643,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.6 +87: Time: 0.015 0.007 196.8 87: (ns/day) (hour/ns) -87: Performance: 168.703 0.142 +87: Performance: 196.319 0.122 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103683,12 +103704,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.065 0.032 199.5 +87: Time: 0.022 0.011 198.9 87: (ns/day) (hour/ns) -87: Performance: 45.247 0.530 +87: Performance: 132.100 0.182 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1553 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1545 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -103745,9 +103766,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.118 0.059 199.8 +87: Time: 0.017 0.009 198.8 87: (ns/day) (hour/ns) -87: Performance: 24.893 0.964 +87: Performance: 168.086 0.143 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103803,9 +103824,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 199.3 +87: Time: 0.011 0.006 197.0 87: (ns/day) (hour/ns) -87: Performance: 96.878 0.248 +87: Performance: 253.710 0.095 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103863,9 +103884,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 197.1 +87: Time: 0.014 0.007 197.5 87: (ns/day) (hour/ns) -87: Performance: 222.726 0.108 +87: Performance: 214.906 0.112 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103924,9 +103945,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.188 0.094 198.9 +87: Time: 0.015 0.008 197.7 87: (ns/day) (hour/ns) -87: Performance: 15.554 1.543 +87: Performance: 191.492 0.125 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -103985,9 +104006,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.016 198.8 +87: Time: 0.104 0.052 199.5 87: (ns/day) (hour/ns) -87: Performance: 94.409 0.254 +87: Performance: 28.183 0.852 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -104046,12 +104067,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.027 0.014 199.1 +87: Time: 0.017 0.008 197.5 87: (ns/day) (hour/ns) -87: Performance: 106.578 0.225 +87: Performance: 173.724 0.138 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1769 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1884 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -104108,9 +104129,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 198.2 +87: Time: 0.018 0.009 198.3 87: (ns/day) (hour/ns) -87: Performance: 169.534 0.142 +87: Performance: 161.055 0.149 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104166,9 +104187,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.735 0.868 200.0 +87: Time: 0.016 0.008 198.1 87: (ns/day) (hour/ns) -87: Performance: 1.693 14.178 +87: Performance: 181.415 0.132 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104234,9 +104255,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 198.7 +87: Time: 0.018 0.009 198.4 87: (ns/day) (hour/ns) -87: Performance: 189.501 0.127 +87: Performance: 161.583 0.149 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104303,9 +104324,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.019 199.2 +87: Time: 0.043 0.022 199.2 87: (ns/day) (hour/ns) -87: Performance: 78.288 0.307 +87: Performance: 67.998 0.353 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104372,9 +104393,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.287 0.644 200.0 +87: Time: 0.016 0.008 198.3 87: (ns/day) (hour/ns) -87: Performance: 2.282 10.517 +87: Performance: 182.228 0.132 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104441,12 +104462,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.7 +87: Time: 0.017 0.009 198.1 87: (ns/day) (hour/ns) -87: Performance: 209.398 0.115 +87: Performance: 171.777 0.140 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (3141 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1531 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -104503,9 +104524,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.192 0.096 199.9 +87: Time: 0.035 0.018 199.2 87: (ns/day) (hour/ns) -87: Performance: 15.319 1.567 +87: Performance: 82.633 0.290 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104561,9 +104582,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.932 0.466 199.9 +87: Time: 0.014 0.007 197.3 87: (ns/day) (hour/ns) -87: Performance: 3.151 7.616 +87: Performance: 213.018 0.113 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104621,9 +104642,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.7 +87: Time: 0.013 0.007 197.3 87: (ns/day) (hour/ns) -87: Performance: 342.779 0.070 +87: Performance: 219.797 0.109 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104682,9 +104703,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.039 0.020 199.3 +87: Time: 0.031 0.016 198.9 87: (ns/day) (hour/ns) -87: Performance: 75.000 0.320 +87: Performance: 94.279 0.255 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104743,9 +104764,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.232 0.116 199.8 +87: Time: 0.017 0.009 198.1 87: (ns/day) (hour/ns) -87: Performance: 12.626 1.901 +87: Performance: 171.392 0.140 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104804,12 +104825,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.040 0.020 199.1 +87: Time: 0.017 0.008 197.9 87: (ns/day) (hour/ns) -87: Performance: 72.247 0.332 +87: Performance: 176.130 0.136 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2955 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1535 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -104866,9 +104887,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.223 0.112 199.9 +87: Time: 0.018 0.009 198.9 87: (ns/day) (hour/ns) -87: Performance: 13.160 1.824 +87: Performance: 159.382 0.151 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104924,9 +104945,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 199.5 +87: Time: 0.017 0.008 198.3 87: (ns/day) (hour/ns) -87: Performance: 86.915 0.276 +87: Performance: 175.698 0.137 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104984,9 +105005,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 199.0 +87: Time: 0.015 0.008 198.7 87: (ns/day) (hour/ns) -87: Performance: 154.835 0.155 +87: Performance: 191.243 0.125 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105045,9 +105066,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.619 0.310 199.9 +87: Time: 0.017 0.009 197.7 87: (ns/day) (hour/ns) -87: Performance: 4.741 5.062 +87: Performance: 169.870 0.141 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105106,9 +105127,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.8 +87: Time: 0.016 0.008 197.6 87: (ns/day) (hour/ns) -87: Performance: 148.708 0.161 +87: Performance: 183.286 0.131 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105167,12 +105188,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 198.2 +87: Time: 0.041 0.020 199.2 87: (ns/day) (hour/ns) -87: Performance: 179.316 0.134 +87: Performance: 71.765 0.334 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2506 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1520 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -105235,15 +105256,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.109 0.054 199.6 +87: Time: 0.024 0.012 197.6 87: (ns/day) (hour/ns) -87: Performance: 26.962 0.890 +87: Performance: 121.152 0.198 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105304,16 +105325,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 3.7%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 197.2 +87: Time: 0.215 0.108 199.7 87: (ns/day) (hour/ns) -87: Performance: 135.456 0.177 +87: Performance: 13.631 1.761 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105384,16 +105405,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.3%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 5.4%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.2 +87: Time: 0.019 0.010 196.2 87: (ns/day) (hour/ns) -87: Performance: 199.382 0.120 +87: Performance: 152.755 0.157 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105465,16 +105486,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.1%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 5.3%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.4 +87: Time: 0.019 0.010 197.9 87: (ns/day) (hour/ns) -87: Performance: 234.265 0.102 +87: Performance: 152.861 0.157 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105547,15 +105568,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 3.8%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 195.1 +87: Time: 0.019 0.010 196.7 87: (ns/day) (hour/ns) -87: Performance: 103.861 0.231 +87: Performance: 149.290 0.161 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105628,18 +105649,18 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 5.0%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.2%. +87: Average load imbalance: 5.2%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 191.8 +87: Time: 0.021 0.011 196.9 87: (ns/day) (hour/ns) -87: Performance: 170.100 0.141 +87: Performance: 134.674 0.178 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1581 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1598 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -105702,15 +105723,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 57%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 197.5 +87: Time: 0.022 0.011 197.8 87: (ns/day) (hour/ns) -87: Performance: 135.798 0.177 +87: Performance: 132.155 0.182 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105772,15 +105793,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 0.5%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 195.9 +87: Time: 0.018 0.009 197.3 87: (ns/day) (hour/ns) -87: Performance: 211.483 0.113 +87: Performance: 164.781 0.146 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105844,15 +105865,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 191.0 +87: Time: 0.015 0.007 196.7 87: (ns/day) (hour/ns) -87: Performance: 179.194 0.134 +87: Performance: 196.648 0.122 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105918,14 +105939,14 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.047 0.024 195.0 +87: Time: 0.020 0.010 197.6 87: (ns/day) (hour/ns) -87: Performance: 60.782 0.395 +87: Performance: 145.765 0.165 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -105990,15 +106011,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.7%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.9%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.5 +87: Time: 0.018 0.009 197.3 87: (ns/day) (hour/ns) -87: Performance: 178.770 0.134 +87: Performance: 158.232 0.152 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -106063,18 +106084,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 196.3 +87: Time: 0.023 0.012 197.7 87: (ns/day) (hour/ns) -87: Performance: 177.378 0.135 +87: Performance: 124.277 0.193 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1839 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1508 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -106131,9 +106152,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.089 1.045 200.0 +87: Time: 0.041 0.021 198.5 87: (ns/day) (hour/ns) -87: Performance: 1.406 17.068 +87: Performance: 70.277 0.342 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106189,9 +106210,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 194.4 +87: Time: 0.018 0.009 196.8 87: (ns/day) (hour/ns) -87: Performance: 243.747 0.098 +87: Performance: 162.059 0.148 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106257,9 +106278,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.537 0.269 199.7 +87: Time: 0.018 0.009 189.4 87: (ns/day) (hour/ns) -87: Performance: 5.465 4.392 +87: Performance: 156.984 0.153 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106326,9 +106347,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.2 +87: Time: 0.019 0.010 196.3 87: (ns/day) (hour/ns) -87: Performance: 194.531 0.123 +87: Performance: 150.187 0.160 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106395,9 +106416,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.3 +87: Time: 0.019 0.010 196.2 87: (ns/day) (hour/ns) -87: Performance: 145.463 0.165 +87: Performance: 149.622 0.160 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106464,12 +106485,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.031 0.016 194.1 +87: Time: 0.018 0.009 196.7 87: (ns/day) (hour/ns) -87: Performance: 90.668 0.265 +87: Performance: 158.807 0.151 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3163 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1613 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -106526,9 +106547,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 197.1 +87: Time: 0.019 0.010 193.1 87: (ns/day) (hour/ns) -87: Performance: 139.847 0.172 +87: Performance: 149.753 0.160 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106584,9 +106605,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.035 0.018 198.3 +87: Time: 0.017 0.008 195.4 87: (ns/day) (hour/ns) -87: Performance: 83.782 0.286 +87: Performance: 172.849 0.139 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106644,9 +106665,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.211 0.106 199.7 +87: Time: 0.016 0.008 196.4 87: (ns/day) (hour/ns) -87: Performance: 13.920 1.724 +87: Performance: 175.268 0.137 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106705,9 +106726,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.0 +87: Time: 0.027 0.014 197.8 87: (ns/day) (hour/ns) -87: Performance: 110.945 0.216 +87: Performance: 107.608 0.223 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106766,9 +106787,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.108 1.054 200.0 +87: Time: 0.019 0.010 196.3 87: (ns/day) (hour/ns) -87: Performance: 1.393 17.223 +87: Performance: 151.806 0.158 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106827,18 +106848,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.116 0.558 199.9 +87: Time: 0.027 0.014 197.4 87: (ns/day) (hour/ns) -87: Performance: 2.630 9.124 +87: Performance: 108.716 0.221 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3499 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (31386 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1406 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (21504 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (31406 ms total) +87: [==========] 13 tests from 1 test suite ran. (21728 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 31.42 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 21.75 sec test 88 Start 88: MdrunFEPTests @@ -106906,9 +106927,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.962 0.981 200.0 +88: Time: 0.041 0.021 199.3 88: (ns/day) (hour/ns) -88: Performance: 1.497 16.027 +88: Performance: 71.568 0.335 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -106929,10 +106950,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.174 0.087 199.8 +88: Time: 0.029 0.015 197.6 88: (ns/day) (hour/ns) -88: Performance: 8.918 2.691 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (1095 ms) +88: Performance: 53.265 0.451 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (75 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -106991,11 +107012,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.033 0.016 199.6 +88: Time: 0.030 0.015 199.3 88: (ns/day) (hour/ns) -88: Performance: 10.595 2.265 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (40 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (1136 ms total) +88: Performance: 11.387 2.108 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (38 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (114 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -107043,7 +107064,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 2147020027 +88: Setting the LD random seed to -34218065 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107084,12 +107105,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.102 0.051 199.7 +88: Time: 0.111 0.056 199.7 88: (ns/day) (hour/ns) -88: Performance: 35.574 0.675 +88: Performance: 32.519 0.738 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (279 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (330 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -107135,7 +107156,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1774125015 +88: Setting the LD random seed to -16781324 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107176,11 +107197,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.078 0.039 199.7 +88: Time: 0.098 0.049 199.6 88: (ns/day) (hour/ns) -88: Performance: 46.617 0.515 +88: Performance: 36.847 0.651 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (134 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (138 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -107234,7 +107255,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1646625 +88: Setting the LD random seed to -49797 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107275,11 +107296,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.044 0.022 199.4 +88: Time: 0.097 0.049 199.6 88: (ns/day) (hour/ns) -88: Performance: 82.522 0.291 +88: Performance: 37.329 0.643 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (106 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (137 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -107318,7 +107339,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -1359030681 +88: Setting the LD random seed to -62951434 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -107405,11 +107426,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.064 0.032 199.5 +88: Time: 0.196 0.098 199.8 88: (ns/day) (hour/ns) -88: Performance: 56.899 0.422 +88: Performance: 18.449 1.301 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (206 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (288 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -107448,7 +107469,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -289941569 +88: Setting the LD random seed to -86133954 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -107539,11 +107560,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.053 0.027 199.5 +88: Time: 0.087 0.044 199.5 88: (ns/day) (hour/ns) -88: Performance: 67.716 0.354 +88: Performance: 41.701 0.576 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (43 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (62 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -107594,7 +107615,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to -111153812 +88: Setting the LD random seed to -268730423 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107635,11 +107656,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.452 0.226 199.9 +88: Time: 0.396 0.198 199.9 88: (ns/day) (hour/ns) -88: Performance: 38.577 0.622 +88: Performance: 44.015 0.545 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (313 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (288 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -107740,7 +107761,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -67117081 +88: Setting the LD random seed to -68190723 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107779,11 +107800,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.082 0.041 199.6 +88: Time: 0.127 0.064 199.8 88: (ns/day) (hour/ns) -88: Performance: 44.315 0.542 +88: Performance: 28.450 0.844 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (126 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (156 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -107890,7 +107911,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -11018832 +88: Setting the LD random seed to -34386497 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107929,11 +107950,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.079 0.040 199.6 +88: Time: 0.147 0.074 199.8 88: (ns/day) (hour/ns) -88: Performance: 45.872 0.523 +88: Performance: 24.599 0.976 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (125 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (168 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -107974,7 +107995,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -17203222 +88: Setting the LD random seed to -272672841 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108013,11 +108034,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.213 0.106 199.8 +88: Time: 0.065 0.033 199.5 88: (ns/day) (hour/ns) -88: Performance: 17.055 1.407 +88: Performance: 55.738 0.431 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (189 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (115 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -108056,11 +108077,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.009 198.6 +88: Time: 0.027 0.014 198.8 88: (ns/day) (hour/ns) -88: Performance: 199.642 0.120 +88: Performance: 131.259 0.183 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -471894021 +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -966840388 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108095,7 +108116,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.88 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (90 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (97 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -108144,7 +108165,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -537264661 +88: Setting the LD random seed to -1351684247 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108183,11 +108204,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.115 0.058 199.8 +88: Time: 0.147 0.074 199.8 88: (ns/day) (hour/ns) -88: Performance: 31.536 0.761 +88: Performance: 24.663 0.973 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (143 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (160 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -108236,7 +108257,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1076977964 +88: Setting the LD random seed to -436476097 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108275,17 +108296,17 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.054 0.027 199.6 +88: Time: 0.066 0.033 199.6 88: (ns/day) (hour/ns) -88: Performance: 67.083 0.358 +88: Performance: 54.501 0.440 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (112 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1872 ms total) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (118 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (2063 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (3058 ms total) +88: [==========] 14 tests from 2 test suites ran. (2554 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 3.07 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 2.57 sec test 89 Start 89: MdrunPullTests @@ -108345,11 +108366,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.033 0.017 199.5 +89: Time: 0.306 0.153 199.9 89: (ns/day) (hour/ns) -89: Performance: 109.354 0.219 +89: Performance: 11.846 2.026 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (249 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (392 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108400,11 +108421,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.036 0.018 199.4 +89: Time: 0.038 0.019 199.4 89: (ns/day) (hour/ns) -89: Performance: 101.378 0.237 +89: Performance: 96.330 0.249 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (239 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (241 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108458,11 +108479,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.035 0.018 199.4 +89: Time: 0.043 0.022 199.2 89: (ns/day) (hour/ns) -89: Performance: 102.516 0.234 +89: Performance: 83.426 0.288 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (245 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (250 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108515,17 +108536,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.096 0.048 199.7 +89: Time: 0.067 0.034 199.4 89: (ns/day) (hour/ns) -89: Performance: 37.617 0.638 +89: Performance: 53.712 0.447 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (277 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1011 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (264 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (1148 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1040 ms total) +89: [==========] 4 tests from 1 test suite ran. (1311 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.06 sec +89/92 Test #89: MdrunPullTests ............................ Passed 1.33 sec test 90 Start 90: MdrunRotationTests @@ -108569,7 +108590,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1097731 +90: Setting the LD random seed to -536871441 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108588,13 +108609,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.064 0.032 199.8 +90: Time: 0.035 0.018 199.1 90: (ns/day) (hour/ns) -90: Performance: 140.527 0.171 +90: Performance: 252.481 0.095 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (41 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (29 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108628,7 +108649,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -18591 +90: Setting the LD random seed to -23789889 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108647,13 +108668,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.055 0.028 199.7 +90: Time: 0.022 0.011 198.7 90: (ns/day) (hour/ns) -90: Performance: 162.877 0.147 +90: Performance: 401.837 0.060 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (37 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (20 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108687,7 +108708,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -272912385 +90: Setting the LD random seed to -1900560969 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108706,13 +108727,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.084 0.042 199.7 +90: Time: 0.019 0.009 198.5 90: (ns/day) (hour/ns) -90: Performance: 107.277 0.224 +90: Performance: 479.776 0.050 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (49 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108746,7 +108767,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -219161701 +90: Setting the LD random seed to -270668069 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108765,13 +108786,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.014 0.007 198.4 +90: Time: 0.018 0.009 198.6 90: (ns/day) (hour/ns) -90: Performance: 646.988 0.037 +90: Performance: 502.806 0.048 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108805,7 +108826,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1652572771 +90: Setting the LD random seed to -805374241 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108824,13 +108845,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.016 0.008 198.6 +90: Time: 0.020 0.010 198.4 90: (ns/day) (hour/ns) -90: Performance: 556.877 0.043 +90: Performance: 454.723 0.053 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (18 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108864,7 +108885,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -757186569 +90: Setting the LD random seed to 1203416414 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108883,13 +108904,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.012 0.006 198.7 +90: Time: 0.023 0.012 198.6 90: (ns/day) (hour/ns) -90: Performance: 717.736 0.033 +90: Performance: 383.815 0.063 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (11 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (20 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108923,7 +108944,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -21254699 +90: Setting the LD random seed to 1458036719 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108942,13 +108963,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.015 0.007 199.0 +90: Time: 0.020 0.010 198.6 90: (ns/day) (hour/ns) -90: Performance: 613.577 0.039 +90: Performance: 455.933 0.053 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (18 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108982,7 +109003,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1091318274 +90: Setting the LD random seed to -210348033 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109001,9 +109022,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.024 0.012 199.3 +90: Time: 0.017 0.008 198.4 90: (ns/day) (hour/ns) -90: Performance: 374.621 0.064 +90: Performance: 531.480 0.045 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -109041,7 +109062,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -100663427 +90: Setting the LD random seed to -68171969 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109060,13 +109081,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.016 0.008 199.0 +90: Time: 0.022 0.011 198.8 90: (ns/day) (hour/ns) -90: Performance: 575.887 0.042 +90: Performance: 405.687 0.059 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (19 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109100,7 +109121,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -35885201 +90: Setting the LD random seed to 2012670241 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109119,13 +109140,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.014 0.007 198.9 +90: Time: 0.025 0.012 198.9 90: (ns/day) (hour/ns) -90: Performance: 625.242 0.038 +90: Performance: 361.110 0.066 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (20 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109159,7 +109180,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1883652357 +90: Setting the LD random seed to -738754838 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109178,13 +109199,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.013 0.006 198.9 +90: Time: 0.022 0.011 198.8 90: (ns/day) (hour/ns) -90: Performance: 710.779 0.034 +90: Performance: 411.436 0.058 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (12 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (20 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109218,7 +109239,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -33620485 +90: Setting the LD random seed to -134251673 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109237,19 +109258,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.015 0.008 199.1 +90: Time: 0.021 0.011 198.8 90: (ns/day) (hour/ns) -90: Performance: 582.527 0.041 +90: Performance: 422.174 0.057 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (13 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (255 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (19 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (241 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (288 ms total) +90: [==========] 12 tests from 1 test suite ran. (433 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.30 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.45 sec test 91 Start 91: MdrunSimulatorComparison @@ -109333,24 +109354,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 4.4%. -92: The balanceable part of the MD step is 33%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.4%. +92: Average load imbalance: 6.0%. +92: The balanceable part of the MD step is 39%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 2.3%. 92: 92: 92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.017 0.008 198.4 +92: Time: 0.021 0.010 198.3 92: (ns/day) (hour/ns) -92: Performance: 93.327 0.257 +92: Performance: 74.972 0.320 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: trr version: GMX_trn_file (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (21 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -109406,23 +109427,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 5.7%. -92: The balanceable part of the MD step is 32%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.8%. +92: Average load imbalance: 5.3%. +92: The balanceable part of the MD step is 18%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.0%. 92: 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 196.8 +92: Time: 0.017 0.009 197.8 92: (ns/day) (hour/ns) -92: Performance: 132.729 0.181 +92: Performance: 90.039 0.267 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (12 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -109479,23 +109500,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 5.3%. -92: The balanceable part of the MD step is 31%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.7%. +92: Average load imbalance: 2.4%. +92: The balanceable part of the MD step is 40%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.0%. 92: 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.006 196.8 +92: Time: 0.019 0.009 197.8 92: (ns/day) (hour/ns) -92: Performance: 119.954 0.200 +92: Performance: 83.092 0.289 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (12 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -109558,18 +109579,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.010 0.005 196.6 +92: Time: 0.015 0.008 197.7 92: (ns/day) (hour/ns) -92: Performance: 146.663 0.164 +92: Performance: 99.299 0.242 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (23 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -109632,18 +109653,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.009 0.004 196.3 +92: Time: 0.015 0.007 197.9 92: (ns/day) (hour/ns) -92: Performance: 173.106 0.139 +92: Performance: 104.988 0.229 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -109706,18 +109727,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 50 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 1.511 0.756 200.0 +92: Time: 0.016 0.008 197.9 92: (ns/day) (hour/ns) -92: Performance: 1.029 23.325 +92: Performance: 97.348 0.247 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (769 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -109785,18 +109806,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.074 0.037 199.6 +92: Time: 0.032 0.016 198.5 92: (ns/day) (hour/ns) -92: Performance: 20.838 1.152 +92: Performance: 48.346 0.496 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (53 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (25 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -109864,18 +109885,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.007 198.6 +92: Time: 0.013 0.007 197.7 92: (ns/day) (hour/ns) -92: Performance: 103.934 0.231 +92: Performance: 114.310 0.210 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -109947,14 +109968,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.5 +92: Time: 0.013 0.007 197.3 92: (ns/day) (hour/ns) -92: Performance: 117.160 0.205 +92: Performance: 119.272 0.201 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -110011,23 +110032,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.8%. -92: The balanceable part of the MD step is 37%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 1.0%. +92: Average load imbalance: 5.5%. +92: The balanceable part of the MD step is 44%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 2.4%. 92: 92: -92: NOTE: 46 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.016 0.008 198.7 +92: Time: 0.015 0.008 197.9 92: (ns/day) (hour/ns) -92: Performance: 96.179 0.250 +92: Performance: 102.648 0.234 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (15 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -110083,23 +110104,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.4%. -92: The balanceable part of the MD step is 43%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.6%. +92: Average load imbalance: 3.7%. +92: The balanceable part of the MD step is 42%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.6%. 92: 92: 92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 197.7 +92: Time: 0.015 0.007 198.2 92: (ns/day) (hour/ns) -92: Performance: 132.015 0.182 +92: Performance: 103.892 0.231 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (13 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -110164,18 +110185,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.070 0.035 199.6 +92: Time: 0.016 0.008 197.6 92: (ns/day) (hour/ns) -92: Performance: 22.324 1.075 +92: Performance: 97.104 0.247 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (64 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -110242,14 +110263,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 198.2 +92: Time: 0.015 0.008 197.7 92: (ns/day) (hour/ns) -92: Performance: 128.674 0.187 +92: Performance: 101.950 0.235 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -110314,18 +110335,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.040 0.020 199.4 +92: Time: 0.017 0.008 198.2 92: (ns/day) (hour/ns) -92: Performance: 38.628 0.621 +92: Performance: 93.018 0.258 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (30 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (21 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -110388,18 +110409,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.022 0.011 198.6 +92: Time: 0.016 0.008 198.1 92: (ns/day) (hour/ns) -92: Performance: 69.932 0.343 +92: Performance: 94.796 0.253 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (23 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -110464,18 +110485,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 49 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.017 0.009 198.9 +92: Time: 0.062 0.031 199.5 92: (ns/day) (hour/ns) -92: Performance: 91.151 0.263 +92: Performance: 24.909 0.963 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (19 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (41 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -110538,18 +110559,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.040 0.020 199.6 +92: Time: 0.020 0.010 198.1 92: (ns/day) (hour/ns) -92: Performance: 38.390 0.625 +92: Performance: 75.748 0.317 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (31 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (21 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -110612,18 +110633,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 49 % of the run time was spent communicating energies, +92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.038 0.019 199.5 +92: Time: 0.037 0.019 198.9 92: (ns/day) (hour/ns) -92: Performance: 40.440 0.593 +92: Performance: 41.836 0.574 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (33 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (29 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -110696,18 +110717,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.011 0.006 198.2 +92: Time: 0.016 0.008 198.4 92: (ns/day) (hour/ns) -92: Performance: 140.306 0.171 +92: Performance: 97.021 0.247 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (18 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -110768,18 +110789,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 198.0 +92: Time: 0.016 0.008 198.2 92: (ns/day) (hour/ns) -92: Performance: 109.558 0.219 +92: Performance: 97.470 0.246 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (20 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (26 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -110840,18 +110861,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.008 0.004 197.7 +92: Time: 0.014 0.007 197.8 92: (ns/day) (hour/ns) -92: Performance: 186.126 0.129 +92: Performance: 112.096 0.214 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (19 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -110864,26 +110885,26 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (1240 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (446 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (1278 ms total) +92: [==========] 37 tests from 2 test suites ran. (596 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 1.29 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.61 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 275.63 sec*proc (90 tests) -IntegrationTest = 118.59 sec*proc (29 tests) -MpiTest = 176.79 sec*proc (21 tests) -QuickGpuTest = 38.73 sec*proc (23 tests) -SlowGpuTest = 211.84 sec*proc (14 tests) -SlowTest = 151.66 sec*proc (14 tests) -UnitTest = 5.37 sec*proc (47 tests) +GTest = 249.42 sec*proc (90 tests) +IntegrationTest = 128.49 sec*proc (29 tests) +MpiTest = 147.35 sec*proc (21 tests) +QuickGpuTest = 49.31 sec*proc (23 tests) +SlowGpuTest = 163.88 sec*proc (14 tests) +SlowTest = 102.62 sec*proc (14 tests) +UnitTest = 18.31 sec*proc (47 tests) -Total Test time (real) = 165.74 sec -/usr/bin/make -j42 -C build/basic-dp tests +Total Test time (real) = 147.69 sec +/usr/bin/make -j40 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -110896,111 +110917,111 @@ /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 0%] Built target internal_rpc_xdr make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 0%] Built target internal_rpc_xdr +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 0%] Built target mdrun_objlib +[ 0%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target mdrun_objlib +[ 0%] Built target scanner +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 0%] Built target energyanalysis +[ 0%] Built target linearalgebra +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 1%] Built target tng_io_obj -[ 1%] Built target lmfit_objlib -[ 1%] Built target scanner -[ 1%] Built target linearalgebra -[ 1%] Built target energyanalysis /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 3%] Built target thread_mpi -[ 3%] Built target options -[ 5%] Built target release-version-info +[ 2%] Built target release-version-info +[ 5%] Built target thread_mpi +[ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. @@ -111047,10 +111068,10 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -[ 62%] Built target gmxapi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 62%] Built target gmxapi [ 63%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -111059,8 +111080,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. @@ -111130,572 +111151,502 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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"--color=" /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend -/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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&& /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/testsystems.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/interactivetest.cpp +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/naming.cpp.o -MF CMakeFiles/testutils-test.dir/naming.cpp.o.d -o CMakeFiles/testutils-test.dir/naming.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/naming.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/refdata_tests.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/testasserts_tests.cpp +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/xvgtest_tests.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/hashedmap.cpp -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/testsystems.cpp +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/mock_helptopic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/mpitest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/cpuinfo.cpp +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/arrayref.cpp +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/energyreader.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/interactivetest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests/electricfield.cpp -/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/bonded.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/haloexchange_mpi.cpp -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/arrayrefwithpadding.cpp -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmebsplinetest.cpp +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests/usergpuids.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/clfftinitializer.cpp +/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/cpuinfo.cpp +/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests/pull.cpp -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/arrayrefwithpadding.cpp +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/pairlist.cpp -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/accessor_policy.cpp +/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target utility-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 64%] Built target plumed_applied_forces-test +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulatorcomparison.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/mdspan.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_buffer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -[ 64%] Built target plumed_applied_forces-test 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/exclusionblocks.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp +[ 64%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 -[ 64%] Built target applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target mdrunutility-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 66%] Built target domdec-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target compat-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/hostallocator.cpp -[ 64%] Built target taskassignment-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/filenameoption.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target pull-test +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests/timing.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/device_management.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp +[ 66%] Built target domdec-mpi-test +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/layouts.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target domdec-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_traj.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 66%] Built target restraintpotential-test +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests/pull.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" 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/build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/pbc.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm 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src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend +[ 66%] Built target taskassignment-test +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF CMakeFiles/utility-test.dir/bitmask128.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask128.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target colvars_applied_forces-test +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/pointers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/pairs.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/treesupport.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target table-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/mtop.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp +[ 66%] Built target timing-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/tabulatednormaldistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF 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src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 66%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmetestcommon.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target mdspan-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -111703,99 +111654,91 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/expfit.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/correlationdataset.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 66%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 67%] Built target nbnxm-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energyoutput.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 66%] Built target hardware-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/expanded.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevin.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target mdrun_test_infrastructure -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfit.cpp +cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/dofit.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +[ 67%] Built target nnpot_applied_forces-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestrunners.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp -[ 67%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/optimization.cpp -[ 67%] Built target qmmm_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrog.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o 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directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/legacyenergy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 67%] Built target hardware-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" @@ -111803,78 +111746,61 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 68%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/paddedvector.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/helpwriting.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 68%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -MF 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/shake.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 67%] Built target pbcutil-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/confio.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/poscalc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroups.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_math.cpp +[ 68%] Built target pdb2gmx1-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -111882,192 +111808,211 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadapters.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectioncollection.cpp -[ 71%] Built target energyanalysis-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectionoption.cpp +[ 70%] Built target correlations-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/logger.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/make_ndx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biassharing.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 74%] Built target awh-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/register.cpp +[ 70%] Built target table-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" -[ 75%] Built target mdtypes-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/requirements.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 77%] Built target options-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/testmodule.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -MF CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/initialconstraints.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 70%] Built target qmmm_applied_forces-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/typecasts.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/confio.cpp.o -MF CMakeFiles/fileio-test.dir/confio.cpp.o.d -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/confio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 71%] Built target topology-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/nbsearch.cpp.o -MF CMakeFiles/selection-test.dir/nbsearch.cpp.o.d -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/nbsearch.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadapters.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 71%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 71%] Built target gmxana-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreetransform.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_memory.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/option.cpp +[ 71%] Built target tool-test-with-leaks /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/nonbonded_bench.cpp +[ 72%] Built target gpu_utils-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tpitest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genconf.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 74%] Built target mdtypes-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 75%] Built target pdb2gmx3-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/domain_decomposition.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 75%] Built target random-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/exactcontinuation.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 75%] Built target minimize-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/strconvert.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 75%] Built target listed_forces-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/mdgpugraph.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevin.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 77%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/normalmodes.cpp -[ 77%] Built target mdrun-modules-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/setbothtime.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 80%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 75%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp +[ 75%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -112075,75 +112020,90 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pmetest.cpp 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textwriter.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/poscalc.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 81%] Built target gmxpreprocess-test +[ 75%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/timecontrol.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange_equivalence.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 81%] Built target tool-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +[ 75%] Built target mdrun-multisim-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" +[ 76%] Built target mdrun-output-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 81%] Built target analysisdata-test-shared -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 76%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 81%] Built target mdrun-tpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/range.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 76%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -112151,10 +112111,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectionoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 76%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -112162,46 +112124,67 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/vectypes.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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-Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 77%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/virtualsites.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringutil.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp -[ 81%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/template_mp.cpp.o -MF CMakeFiles/utility-test.dir/template_mp.cpp.o.d -o CMakeFiles/utility-test.dir/template_mp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/template_mp.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 81%] Built target minimize-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp +[ 77%] Built target coordinateio-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 79%] Built target simd-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" 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/usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 80%] Built target workflow-details-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/tpr.cpp -[ 84%] Built target mdlib-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build -[ 84%] Built target mdrun-multisim-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 80%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -112254,6 +112293,7 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/setup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -112261,8 +112301,7 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include 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CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -112270,238 +112309,215 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" +[ 81%] Built target utility-test +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target mdrun-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -cd 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Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedTestUtils.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/simstate.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineparser.cpp -[ 85%] Built target mdrun-multisim-replex-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d 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../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpformat.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target selection-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/topology.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/kernels.cpp +/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/angle.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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--verbose=1 +[ 84%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target mdrun-coordination-constraints-test +[ 84%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/traits.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o" "CMakeFiles/mdlib-test.dir/settle.cpp.o" 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 87%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/timeunitmanager.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/treesupport.cpp +[ 87%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ 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-Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/kernels.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/typetests.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/arraydata.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 87%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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"CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 87%] Built target mdrun-io-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/calculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpmanager.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/histogram.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/conversions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 87%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/angle.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target mdrun-simulator-comparison-test +[ 87%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 88%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +[ 89%] Built target nblib-integrator-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/filenm.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target mdrunutility-test +[ 90%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrun-multisim-replex-equivalence-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp -[ 88%] Built target gmxapi-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -[ 89%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/hbond.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/msd.cpp -[ 89%] Built target mdrun-vsites-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 89%] Built target nblib-integration-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/unionfind.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 90%] Built target mdrunutility-mpi-test -[ 90%] Built target plumed_md-test +[ 92%] Built target mdrun-pull-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 90%] Built target onlinehelp-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/scope_guard.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target utility-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 92%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 93%] Built target mdrun-fep-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 92%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 94%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +[ 93%] Built target options-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 94%] Built target mdrun-pull-test +[ 93%] Built target analysisdata-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 96%] Built target commandline-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -[ 97%] Built target math-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 94%] Built target commandline-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 97%] Built target analysisdata-test +[ 96%] Built target fileio-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -[ 98%] Built target nblib-setup-test +[ 97%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -112510,14 +112526,19 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 98%] Built target nblib-tests -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[100%] Built target trajectoryanalysis-test +[ 97%] Built target nblib-tests cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" 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cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -112584,7 +112605,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2143721343 +1: Setting the LD random seed to -50400031 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112609,10 +112630,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.916 1.458 200.0 +1: Time: 0.115 0.058 199.8 1: (ns/day) (hour/ns) -1: Performance: 0.347 69.114 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1876 ms) +1: Performance: 8.757 2.741 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (525 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112645,7 +112666,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1799190247 +1: Setting the LD random seed to -1409389589 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112670,10 +112691,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.445 1.723 200.0 +1: Time: 4.627 2.314 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.294 81.674 -1: [ OK ] GmxApiTest.RunnerBasicMD (2148 ms) +1: Performance: 0.219 109.679 +1: [ OK ] GmxApiTest.RunnerBasicMD (2897 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112710,7 +112731,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -1442915540 +1: Setting the LD random seed to -1443897875 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112735,9 +112756,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 4.124 2.062 200.0 +1: Time: 0.365 0.182 199.9 1: (ns/day) (hour/ns) -1: Performance: 1.718 13.966 +1: Performance: 19.425 1.235 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 @@ -112756,10 +112777,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 4.323 2.162 200.0 +1: Time: 0.029 0.015 199.0 1: (ns/day) (hour/ns) -1: Performance: 1.639 14.640 -1: [ OK ] GmxApiTest.RunnerReinitialize (4797 ms) +1: Performance: 241.641 0.099 +1: [ OK ] GmxApiTest.RunnerReinitialize (833 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112792,7 +112813,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -621346881 +1: Setting the LD random seed to -35791873 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112817,9 +112838,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.779 1.889 200.0 +1: Time: 0.017 0.009 198.5 1: (ns/day) (hour/ns) -1: Performance: 0.268 89.572 +1: Performance: 58.652 0.409 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -112859,11 +112880,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.931 1.966 200.0 +1: Time: 0.021 0.011 199.3 1: (ns/day) (hour/ns) -1: Performance: 0.258 93.193 +1: Performance: 47.916 0.501 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (4357 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (443 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -112898,7 +112919,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 1578598330 +1: Setting the LD random seed to -411052161 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112923,9 +112944,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.079 1.540 200.0 +1: Time: 0.018 0.009 198.6 1: (ns/day) (hour/ns) -1: Performance: 0.548 43.796 +1: Performance: 93.916 0.256 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -112944,10 +112965,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 5.536 2.768 200.0 +1: Time: 0.020 0.010 198.8 1: (ns/day) (hour/ns) -1: Performance: 0.122 196.830 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (4883 ms) +1: Performance: 33.287 0.721 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (612 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112966,7 +112987,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -278464642 +1: Setting the LD random seed to 2029633535 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112987,17 +113008,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (396 ms) +1: [ OK ] GmxApiTest.SystemConstruction (313 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (18461 ms total) +1: [----------] 9 tests from GmxApiTest (5627 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (18481 ms total) +1: [==========] 9 tests from 1 test suite ran. (5745 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 18.50 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 5.76 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -113025,7 +113046,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -186909667 +2: Setting the LD random seed to -290718326 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113046,7 +113067,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (380 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (292 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -113065,7 +113086,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -1207994369 +2: Setting the LD random seed to 829881578 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -113086,13 +113107,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (340 ms) -2: [----------] 2 tests from GmxApiTest (721 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (283 ms) +2: [----------] 2 tests from GmxApiTest (575 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (746 ms total) +2: [==========] 2 tests from 1 test suite ran. (730 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.76 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.75 sec test 3 Start 3: NbLibListedForcesTests @@ -113118,7 +113139,7 @@ 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect 3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) -3: [----------] 8 tests from NBlibTest (15 ms total) +3: [----------] 8 tests from NBlibTest (14 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -113175,8 +113196,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (1 ms) +3: [----------] 1 test from LinearChainDataFixture (1 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -113258,7 +113279,7 @@ 3: [----------] Global test environment tear-down 3: [==========] 44 tests from 22 test suites ran. (18 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.07 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec test 4 Start 4: NbLibSamplesTestArgon @@ -113466,9 +113487,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (3 ms total) +7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.05 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.14 sec test 8 Start 8: NbLibTprTests @@ -113513,7 +113534,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (64 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (12 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -113559,7 +113580,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (5 ms) +8: [ OK ] TprReaderTest.Spc2Reads (10 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -113595,7 +113616,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (7 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -113631,13 +113652,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -8: [----------] 4 tests from TprReaderTest (81 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (8 ms) +8: [----------] 4 tests from TprReaderTest (39 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (101 ms total) +8: [==========] 4 tests from 1 test suite ran. (170 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.15 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.18 sec test 9 Start 9: NbLibIntegrationTests @@ -113692,7 +113713,7 @@ 9: [----------] Global test environment tear-down 9: [==========] 20 tests from 1 test suite ran. (5 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec test 10 Start 10: NbLibIntegratorTests @@ -113777,7 +113798,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesSimpleData 11: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesFloatingPointData -11: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) +11: [ OK ] ReferenceDataTest.HandlesFloatingPointData (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 11: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringBlockData @@ -113805,7 +113826,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound -11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) +11: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (1 ms) 11: [ RUN ] ReferenceDataTest.HandlesAnys 11: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesKeyValueTree @@ -113839,16 +113860,16 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (35 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (28 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (127 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (105 ms) -11: [----------] 37 tests from ReferenceDataTest (304 ms total) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) +11: [----------] 37 tests from ReferenceDataTest (12 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -113880,19 +113901,19 @@ 11: 11: [----------] 4 tests from XvgTests 11: [ RUN ] XvgTests.CreateFile -11: [ OK ] XvgTests.CreateFile (4 ms) +11: [ OK ] XvgTests.CreateFile (0 ms) 11: [ RUN ] XvgTests.CheckMissing 11: [ OK ] XvgTests.CheckMissing (0 ms) 11: [ RUN ] XvgTests.CheckExtra 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (5 ms total) +11: [----------] 4 tests from XvgTests (1 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (313 ms total) +11: [==========] 75 tests from 7 test suites ran. (16 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.32 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -113903,11 +113924,11 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (1 ms) +12: [----------] 1 test from MpiSelfTest (1 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (0 ms total) +12: [==========] 1 test from 1 test suite ran. (1 ms total) 12: [ PASSED ] 1 test. 12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 @@ -114959,7 +114980,7 @@ 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.05 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.03 sec test 14 Start 14: UtilityMpiUnitTests @@ -114970,13 +114991,13 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (0 ms total) +14: [==========] 2 tests from 1 test suite ran. (1 ms total) 14: [ PASSED ] 2 tests. 14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec test 15 @@ -115132,7 +115153,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (8 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (10 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -115150,7 +115171,7 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (9 ms total) +15: [==========] 78 tests from 2 test suites ran. (11 ms total) 15: [ PASSED ] 78 tests. 15/92 Test #15: GmxlibTests ............................... Passed 0.03 sec test 16 @@ -115200,14 +115221,14 @@ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ 16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) -16: [----------] 6 tests from CalcvirTest (0 ms total) +16: [----------] 6 tests from CalcvirTest (2 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (88 ms) +16: [ OK ] PrEbinTest.HandlesAverages (0 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (89 ms total) +16: [----------] 2 tests from PrEbinTest (0 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -115318,9 +115339,9 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (6 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -115349,7 +115370,7 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (19 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -115357,7 +115378,7 @@ 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) @@ -115365,7 +115386,7 @@ 16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (4 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) @@ -115384,7 +115405,7 @@ 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (14 ms total) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (19 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -115552,7 +115573,7 @@ 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 16: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 16: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -16: [----------] 17 tests from WithParameters/LangevinTest (2 ms total) +16: [----------] 17 tests from WithParameters/LangevinTest (6 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -115566,9 +115587,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -115576,18 +115597,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (4 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (20 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -115870,7 +115891,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (11 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (39 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -115982,7 +116003,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (1 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 @@ -116153,7 +116174,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (11 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (39 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -116436,7 +116457,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (11 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (38 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -116518,7 +116539,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (2 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 @@ -116719,7 +116740,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (11 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (47 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -117002,7 +117023,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (9 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (43 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -117285,11 +117306,11 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (10 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (42 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (1 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 @@ -117313,13 +117334,13 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) +16: [----------] 13 tests from WithParameters/SettleTest (7 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (208 ms total) +16: [==========] 1032 tests from 27 test suites ran. (331 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.35 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.52 sec test 17 Start 17: AwhTest @@ -117345,14 +117366,14 @@ 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood 17: [ OK ] biasGridTest.neighborhood (0 ms) -17: [----------] 1 test from biasGridTest (1 ms total) +17: [----------] 1 test from biasGridTest (0 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (0 ms) +17: [ OK ] BiasSharingTest.SharingWorks (1 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks 17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) -17: [----------] 2 tests from BiasSharingTest (3 ms total) +17: [----------] 2 tests from BiasSharingTest (4 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering @@ -117396,12 +117417,12 @@ 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (17 ms total) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -117409,13 +117430,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (13 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (15 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (44 ms total) +17: [==========] 27 tests from 10 test suites ran. (43 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.16 sec +17/92 Test #17: AwhTest ................................... Passed 0.06 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -117475,7 +117496,7 @@ 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.22 sec +18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -117520,7 +117541,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -973347333 +19: Setting the LD random seed to 1073526779 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117558,7 +117579,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to 2145372391 +19: Setting the LD random seed to -67110918 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117571,7 +117592,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (332 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (139 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -117596,7 +117617,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -1655715848 +19: Setting the LD random seed to -305281 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117609,7 +117630,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (110 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (10 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -117634,7 +117655,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -1107329378 +19: Setting the LD random seed to -79725825 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117656,7 +117677,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (147 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (9 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -117692,7 +117713,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -206603491 +19: Setting the LD random seed to 1870002175 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117716,7 +117737,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (128 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (31 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -117740,7 +117761,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -77139982 +19: Setting the LD random seed to -1352935681 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -117754,8 +117775,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (197 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (921 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (6 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (202 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -117789,9 +117810,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (923 ms total) +19: [==========] 21 tests from 5 test suites ran. (204 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.94 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.22 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -117838,7 +117859,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -235930154 +20: Setting the LD random seed to 1541041527 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117851,10 +117872,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (6 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -117881,7 +117902,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -5908497 +20: Setting the LD random seed to -1140870202 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117894,7 +117915,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (145 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -117919,7 +117940,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -705714181 +20: Setting the LD random seed to -3162151 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117932,7 +117953,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (267 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -117957,7 +117978,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -2818678 +20: Setting the LD random seed to 770633631 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117970,7 +117991,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (510 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -117995,7 +118016,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -21300457 +20: Setting the LD random seed to -139465026 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118008,8 +118029,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (291 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (1215 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (14 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -118038,7 +118059,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -278137133 +20: Setting the LD random seed to 1848311677 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118051,7 +118072,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (119 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (4 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -118076,7 +118097,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to 1800929263 +20: Setting the LD random seed to -1213776129 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118089,7 +118110,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (409 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -118114,7 +118135,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to 987680223 +20: Setting the LD random seed to -570448009 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118127,7 +118148,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (281 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (18 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -118152,7 +118173,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -56363266 +20: Setting the LD random seed to 398262270 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -118174,13 +118195,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (437 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (1249 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (20 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (47 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (2470 ms total) +20: [==========] 16 tests from 4 test suites ran. (69 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 2.48 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.08 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -118330,7 +118351,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -21: Setting the LD random seed to 1206907803 +21: Setting the LD random seed to -1146885 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -118343,7 +118364,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1075971081 +21: Setting the LD random seed to -408962309 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -118363,7 +118384,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 507477243 +21: Setting the LD random seed to -38011393 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118383,7 +118404,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 728420095 +21: Setting the LD random seed to -1140855257 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118401,7 +118422,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -480649537 +21: Setting the LD random seed to -1754015289 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118413,7 +118434,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 1870428524 +21: Setting the LD random seed to -146825265 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -118438,13 +118459,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (1730 ms) -21: [----------] 8 tests from PlumedOptionsTest (1731 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (320 ms) +21: [----------] 8 tests from PlumedOptionsTest (320 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (1731 ms total) +21: [==========] 8 tests from 1 test suite ran. (320 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 1.74 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.33 sec test 22 Start 22: PlumedMDTests @@ -118465,12 +118486,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (32 ms total) +22: [==========] 2 tests from 1 test suite ran. (115 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.04 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.13 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -118524,7 +118545,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -21039265 +23: Setting the LD random seed to 1541124015 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118537,7 +118558,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (65 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -118562,7 +118583,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -210460691 +23: Setting the LD random seed to -270028809 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118575,7 +118596,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (86 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (3 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -118600,7 +118621,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -1883799682 +23: Setting the LD random seed to -269492245 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118622,7 +118643,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (87 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (8 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -118658,7 +118679,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to 2144806637 +23: Setting the LD random seed to -1083388487 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118682,8 +118703,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (357 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (597 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (8 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (24 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -118691,9 +118712,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (598 ms total) +23: [==========] 12 tests from 4 test suites ran. (25 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.63 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.19 sec test 24 Start 24: AppliedForcesUnitTest @@ -118772,7 +118793,7 @@ 25: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 25: [ RUN ] Bond/ListedForcesTest.Ifunc/23 25: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -25: [----------] 24 tests from Bond/ListedForcesTest (3 ms total) +25: [----------] 24 tests from Bond/ListedForcesTest (9 ms total) 25: 25: [----------] 33 tests from Angle/ListedForcesTest 25: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -118841,7 +118862,7 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (5 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (11 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -118880,7 +118901,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (5 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -118907,7 +118928,7 @@ 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (3 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -118946,7 +118967,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (5 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -118955,7 +118976,7 @@ 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 25: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) -25: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) +25: [----------] 3 tests from BondZeroLength/ListedForcesTest (1 ms total) 25: 25: [----------] 3 tests from AngleZero/ListedForcesTest 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 @@ -118964,7 +118985,7 @@ 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] AngleZero/ListedForcesTest.Ifunc/2 25: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (0 ms) -25: [----------] 3 tests from AngleZero/ListedForcesTest (0 ms total) +25: [----------] 3 tests from AngleZero/ListedForcesTest (1 ms total) 25: 25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 @@ -118991,7 +119012,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -119012,12 +119033,12 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (2 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (19 ms total) +25: [==========] 132 tests from 9 test suites ran. (46 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.14 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.06 sec test 26 Start 26: NbnxmTests @@ -119123,7 +119144,7 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom @@ -119301,21 +119322,21 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom @@ -119353,17 +119374,17 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom @@ -119587,7 +119608,7 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -119791,9 +119812,9 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom @@ -119803,19 +119824,19 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone @@ -119825,13 +119846,13 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom @@ -120198,10 +120219,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (412 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (409 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (413 ms total) +26: [==========] 383 tests from 4 test suites ran. (410 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -120402,7 +120423,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.58 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.44 sec test 27 Start 27: NbnxmGpuTests @@ -120412,7 +120433,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.04 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.12 sec test 28 Start 28: CommandLineUnitTests @@ -120558,15 +120579,15 @@ 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 28: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (83 ms) +28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (2 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (85 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (4 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (89 ms total) +28: [==========] 60 tests from 7 test suites ran. (8 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.10 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.02 sec test 29 Start 29: DomDecTests @@ -120613,19 +120634,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -30: [----------] 4 tests from HaloExchangeTest (1 ms total) +30: [----------] 4 tests from HaloExchangeTest (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (1 ms total) +30: [==========] 4 tests from 1 test suite ran. (2 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.07 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.13 sec test 31 Start 31: EwaldUnitTests @@ -120651,7 +120672,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -120737,7 +120758,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline @@ -120755,7 +120776,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline @@ -120793,7 +120814,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -120807,7 +120828,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -120863,10 +120884,10 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (93 ms total) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (88 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121125,7 +121146,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (16 ms total) +31: [----------] 64 tests from Pme_SolveTest (11 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121256,7 +121277,7 @@ 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 31: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (6 ms total) +31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -121387,7 +121408,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121646,7 +121667,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (15 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (9 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -121793,7 +121814,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (19 ms total) +31: [----------] 72 tests from Pme_GatherTest (11 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -121812,15 +121833,15 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 @@ -121836,7 +121857,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (5 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 @@ -121848,19 +121869,19 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (3 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (77 ms total) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (74 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (240 ms total) +31: [==========] 407 tests from 9 test suites ran. (208 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121959,7 +121980,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.30 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.37 sec test 32 Start 32: FFTUnitTests @@ -121970,15 +121991,15 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (12 ms) -32: [----------] 2 tests from ManyFFTTest (18 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms) +32: [----------] 2 tests from ManyFFTTest (17 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (5 ms) -32: [----------] 1 test from FFTTest (5 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (4 ms) +32: [----------] 1 test from FFTTest (4 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -121994,26 +122015,26 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (9 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (27 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) +32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (50 ms total) +32: [==========] 15 tests from 4 test suites ran. (51 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.11 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.26 sec test 33 Start 33: GpuUtilsUnitTests @@ -122225,7 +122246,7 @@ 33: [----------] Global test environment tear-down 33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. -33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.05 sec +33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.21 sec test 34 Start 34: HardwareUnitTests @@ -122236,19 +122257,19 @@ 34: [----------] Global test environment set-up. 34: [----------] 1 test from CpuInfoTest 34: [ RUN ] CpuInfoTest.SupportLevel -34: [ OK ] CpuInfoTest.SupportLevel (5 ms) -34: [----------] 1 test from CpuInfoTest (5 ms total) +34: [ OK ] CpuInfoTest.SupportLevel (42 ms) +34: [----------] 1 test from CpuInfoTest (42 ms total) 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (17 ms) +34: [ OK ] HardwareTopologyTest.Execute (85 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (19 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (71 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (15 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (76 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (14 ms) -34: [----------] 4 tests from HardwareTopologyTest (67 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (75 ms) +34: [----------] 4 tests from HardwareTopologyTest (308 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -122263,7 +122284,7 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -122272,7 +122293,7 @@ 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 @@ -122285,7 +122306,7 @@ 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 @@ -122296,8 +122317,8 @@ 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 @@ -122307,15 +122328,15 @@ 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (84 ms total) +34: [==========] 22 tests from 10 test suites ran. (363 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.22 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.41 sec test 35 Start 35: MathUnitTests @@ -122433,7 +122454,7 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (19 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (16 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (15 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated @@ -122444,7 +122465,7 @@ 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (36 ms total) +35: [----------] 14 tests from DensitySimilarityTest (34 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -123104,9 +123125,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (43 ms total) +35: [==========] 328 tests from 41 test suites ran. (39 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.08 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.09 sec test 36 Start 36: MdrunUtilityUnitTests @@ -123155,7 +123176,7 @@ 36: NOTE: Affinity setting failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) +36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (1 ms) 36: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 36: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 36: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -123179,7 +123200,7 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes @@ -123204,10 +123225,10 @@ 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) 37: 37: [----------] Global test environment tear-down 37: [==========] 13 tests from 2 test suites ran. (11 ms total) @@ -123309,7 +123330,7 @@ 38: [----------] Global test environment tear-down 38: [==========] 32 tests from 7 test suites ran. (0 ms total) 38: [ PASSED ] 32 tests. -38/92 Test #38: MDSpanTests ............................... Passed 0.08 sec +38/92 Test #38: MDSpanTests ............................... Passed 0.01 sec test 39 Start 39: MdtypesUnitTest @@ -123342,10 +123363,10 @@ 39: 39: [----------] 2 tests from CheckpointDataTest 39: [ RUN ] CheckpointDataTest.SingleDataTest -39: [ OK ] CheckpointDataTest.SingleDataTest (913 ms) +39: [ OK ] CheckpointDataTest.SingleDataTest (9 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (8544 ms) -39: [----------] 2 tests from CheckpointDataTest (9457 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (53 ms) +39: [----------] 2 tests from CheckpointDataTest (63 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -123534,9 +123555,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (9459 ms total) +39: [==========] 97 tests from 7 test suites ran. (64 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 9.47 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 0.08 sec test 40 Start 40: OnlineHelpUnitTests @@ -123558,7 +123579,7 @@ 40: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 40: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 40: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) -40: [----------] 6 tests from TextTableFormatterTest (0 ms total) +40: [----------] 6 tests from TextTableFormatterTest (2 ms total) 40: 40: [----------] 3 tests from HelpManagerTest 40: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -123599,12 +123620,12 @@ 40: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsTitles 40: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -40: [----------] 11 tests from HelpWriterContextTest (0 ms total) +40: [----------] 11 tests from HelpWriterContextTest (3 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (1 ms total) +40: [==========] 22 tests from 4 test suites ran. (7 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec test 41 Start 41: OptionsUnitTests @@ -123682,7 +123703,7 @@ 41: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsCompressedInputFile 41: [ OK ] FileNameOptionManagerTest.AcceptsCompressedInputFile (0 ms) -41: [----------] 16 tests from FileNameOptionManagerTest (0 ms total) +41: [----------] 16 tests from FileNameOptionManagerTest (1 ms total) 41: 41: [----------] 1 test from OptionsTest 41: [ RUN ] OptionsTest.FailsOnNonsafeStorage @@ -123816,7 +123837,7 @@ 41: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 41: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 41: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) -41: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total) +41: [----------] 8 tests from RepeatingOptionSectionTest (1 ms total) 41: 41: [----------] 1 test from TimeUnitManagerTest 41: [ RUN ] TimeUnitManagerTest.BasicOperations @@ -123872,7 +123893,7 @@ 41: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 41: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 41: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) -41: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) +41: [----------] 6 tests from TreeValueSupportAdjustTest (1 ms total) 41: 41: [----------] 7 tests from TreeValueSupportTest 41: [ RUN ] TreeValueSupportTest.SupportsBooleanOption @@ -123889,12 +123910,12 @@ 41: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 41: [ RUN ] TreeValueSupportTest.SupportsEnumOption 41: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -41: [----------] 7 tests from TreeValueSupportTest (0 ms total) +41: [----------] 7 tests from TreeValueSupportTest (1 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (4 ms total) +41: [==========] 112 tests from 18 test suites ran. (15 ms total) 41: [ PASSED ] 112 tests. -41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec +41/92 Test #41: OptionsUnitTests .......................... Passed 0.03 sec test 42 Start 42: PbcutilUnitTest @@ -123917,7 +123938,7 @@ 42: 42: [----------] 5 tests from PbcTest 42: [ RUN ] PbcTest.CalcShiftsWorks -42: [ OK ] PbcTest.CalcShiftsWorks (0 ms) +42: [ OK ] PbcTest.CalcShiftsWorks (1 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 42: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox @@ -123926,7 +123947,7 @@ 42: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 42: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) -42: [----------] 5 tests from PbcTest (0 ms total) +42: [----------] 5 tests from PbcTest (1 ms total) 42: 42: [----------] 2 tests from PbcEnumsTest 42: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -123990,12 +124011,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (12 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (6 ms total) +42: [==========] 37 tests from 5 test suites ran. (14 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.03 sec test 43 Start 43: RandomUnitTests @@ -124125,7 +124146,7 @@ 43: [----------] Global test environment tear-down 43: [==========] 44 tests from 10 test suites ran. (2 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.01 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.19 sec test 44 Start 44: RestraintTests @@ -124157,7 +124178,7 @@ 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (10 ms) +45: [ OK ] SplineTableTest/0.LJ12 (8 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -124165,14 +124186,14 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (13 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (14 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (15 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) 45: [ RUN ] SplineTableTest/0.Simd 45: [ OK ] SplineTableTest/0.Simd (2 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions 45: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) -45: [----------] 10 tests from SplineTableTest/0 (58 ms total) +45: [----------] 10 tests from SplineTableTest/0 (56 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -124180,7 +124201,7 @@ 45: [ RUN ] SplineTableTest/1.Sinc 45: [ OK ] SplineTableTest/1.Sinc (0 ms) 45: [ RUN ] SplineTableTest/1.LJ12 -45: [ OK ] SplineTableTest/1.LJ12 (18 ms) +45: [ OK ] SplineTableTest/1.LJ12 (22 ms) 45: [ RUN ] SplineTableTest/1.PmeCorrection 45: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput @@ -124188,19 +124209,19 @@ 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (35 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (39 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions -45: [ OK ] SplineTableTest/1.ThreeFunctions (43 ms) +45: [ OK ] SplineTableTest/1.ThreeFunctions (40 ms) 45: [ RUN ] SplineTableTest/1.Simd -45: [ OK ] SplineTableTest/1.Simd (7 ms) +45: [ OK ] SplineTableTest/1.Simd (8 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (29 ms) -45: [----------] 10 tests from SplineTableTest/1 (135 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (31 ms) +45: [----------] 10 tests from SplineTableTest/1 (144 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (194 ms total) +45: [==========] 20 tests from 2 test suites ran. (201 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.25 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.21 sec test 46 Start 46: TaskAssignmentUnitTests @@ -124317,7 +124338,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (185 ms) +48: [ OK ] IndexTest.WriteIndexWorks (1 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124330,7 +124351,7 @@ 48: using another file format for your input. 48: 48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -48: [----------] 3 tests from IndexTest (190 ms total) +48: [----------] 3 tests from IndexTest (6 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -124377,7 +124398,7 @@ 48: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 48: [ RUN ] StringTableTest.CanCopyToLegacyTable 48: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -48: [----------] 13 tests from StringTableTest (2 ms total) +48: [----------] 13 tests from StringTableTest (1 ms total) 48: 48: [----------] 6 tests from LegacySymtabTest 48: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -124624,15 +124645,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (8 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (11 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (201 ms total) +48: [==========] 153 tests from 10 test suites ran. (20 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.40 sec +48/92 Test #48: TopologyTest .............................. Passed 0.03 sec test 49 Start 49: PullTest @@ -125074,7 +125095,7 @@ 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp -50: [ OK ] SimdMathTest.exp (2 ms) +50: [ OK ] SimdMathTest.exp (1 ms) 50: [ RUN ] SimdMathTest.expUnsafe 50: [ OK ] SimdMathTest.expUnsafe (0 ms) 50: [ RUN ] SimdMathTest.pow @@ -125088,7 +125109,7 @@ 50: [ RUN ] SimdMathTest.sin 50: [ OK ] SimdMathTest.sin (0 ms) 50: [ RUN ] SimdMathTest.cos -50: [ OK ] SimdMathTest.cos (1 ms) +50: [ OK ] SimdMathTest.cos (0 ms) 50: [ RUN ] SimdMathTest.tan 50: [ OK ] SimdMathTest.tan (1 ms) 50: [ RUN ] SimdMathTest.asin @@ -125116,7 +125137,7 @@ 50: [ RUN ] SimdMathTest.cbrtSingleAccuracy 50: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) +50: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.log2SingleAccuracy 50: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.logSingleAccuracy @@ -125155,7 +125176,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (34 ms total) +50: [----------] 56 tests from SimdMathTest (30 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -125228,9 +125249,9 @@ 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 247 tests from 19 test suites ran. (35 ms total) +50: [==========] 247 tests from 19 test suites ran. (32 ms total) 50: [ PASSED ] 247 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.12 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.04 sec test 51 Start 51: CompatibilityHelpersTests @@ -125319,7 +125340,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (599 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (482 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -125334,8 +125355,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (503 ms) -52: [----------] 2 tests from GmxChiTest (1173 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (238 ms) +52: [----------] 2 tests from GmxChiTest (792 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -125349,7 +125370,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (151 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125361,7 +125382,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) +52: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) 52: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125385,7 +125406,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistPicksUpContacts (149 ms) +52: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) 52: [ RUN ] MindistTest.ngWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125398,7 +125419,7 @@ 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.ngWorks (1 ms) +52: [ OK ] MindistTest.ngWorks (0 ms) 52: [ RUN ] MindistTest.groupWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125410,7 +125431,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.groupWorks (51 ms) +52: [ OK ] MindistTest.groupWorks (0 ms) 52: [ RUN ] MindistTest.maxDistWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125422,7 +125443,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 2: 'atom3' 52: Selected 3: 'atoms12' -52: [ OK ] MindistTest.maxDistWorks (0 ms) +52: [ OK ] MindistTest.maxDistWorks (1 ms) 52: [ RUN ] MindistTest.noPbcWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125446,7 +125467,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 3: 'atoms12' 52: Selected 2: 'atom3' -52: [ OK ] MindistTest.resPerTimeWorks (33 ms) +52: [ OK ] MindistTest.resPerTimeWorks (0 ms) 52: [ RUN ] MindistTest.matrixWorks 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125458,8 +125479,8 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 -52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (391 ms total) +52: [ OK ] MindistTest.matrixWorks (1 ms) +52: [----------] 10 tests from MindistTest (13 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -125469,7 +125490,7 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125529,7 +125550,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125623,7 +125644,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125646,13 +125667,13 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (13 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (27 ms total) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (17 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (1593 ms total) +52: [==========] 31 tests from 4 test suites ran. (823 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 1.61 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.84 sec test 53 Start 53: GmxPreprocessTests @@ -125687,7 +125708,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -53: [----------] 4 tests from GenconfTest (2 ms total) +53: [----------] 4 tests from GenconfTest (1 ms total) 53: 53: [----------] 2 tests from GenionTest 53: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -125737,7 +125758,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to -412091713 +53: Setting the LD random seed to -2378755 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125757,7 +125778,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (381 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (296 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -125789,7 +125810,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -1360290828 +53: Setting the LD random seed to -16912470 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125806,8 +125827,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (518 ms) -53: [----------] 2 tests from GenionTest (899 ms total) +53: [ OK ] GenionTest.NoIonPlacement (277 ms) +53: [----------] 2 tests from GenionTest (573 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -125895,7 +125916,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -53: Setting the LD random seed to 499104731 +53: Setting the LD random seed to -1078401107 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125903,7 +125924,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -4747 +53: Setting gen_seed to -843841689 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125919,7 +125940,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (151 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -125949,7 +125970,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to 1744240543 +53: Setting the LD random seed to -2821705 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125957,7 +125978,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1601157087 +53: Setting gen_seed to -319816327 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125973,9 +125994,9 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (77 ms) +53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (3 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to 2012180407 +53: Setting the LD random seed to -305205353 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125983,7 +126004,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -539236622 +53: Setting gen_seed to -1476542534 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125999,8 +126020,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (175 ms) -53: [----------] 3 tests from GromppDirectiveTest (403 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (6 ms) +53: [----------] 3 tests from GromppDirectiveTest (14 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -126069,7 +126090,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration 53: Initialising inter-atomic distances... 53: @@ -126104,7 +126125,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBoxConcentration_out.gro 53: 53: Output configuration contains 10 atoms in 10 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (0 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBoxConcentration (1 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -126137,7 +126158,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 53: 53: Output configuration contains 10 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 53: Reading solute configuration 53: Initialising inter-atomic distances... @@ -126173,7 +126194,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -126210,7 +126231,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) -53: [----------] 6 tests from InsertMoleculesTest (9 ms total) +53: [----------] 6 tests from InsertMoleculesTest (8 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -126243,27 +126264,27 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) +53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (118 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (3 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (6 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +53: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 53: [ RUN ] GetIrTest.AcceptsEmptyLines 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: @@ -126365,7 +126386,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (2 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: @@ -126381,23 +126402,23 @@ 53: 53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (3 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (3 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (5 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsMimic (1 ms) +53: [ OK ] GetIrTest.AcceptsMimic (2 ms) 53: [ RUN ] GetIrTest.AcceptsTransformationCoord 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -126494,7 +126515,7 @@ 53: after 100001 steps. 53: 53: -53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -126514,10 +126535,10 @@ 53: 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (175 ms total) +53: [----------] 35 tests from GetIrTest (78 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -126603,7 +126624,7 @@ 53: Density : 974.777 (g/l) 53: Number of solvent molecules: 886 53: -53: [ OK ] SolvateTest.cs_cp_Works (12 ms) +53: [ OK ] SolvateTest.cs_cp_Works (14 ms) 53: [ RUN ] SolvateTest.cs_cp_p_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126648,7 +126669,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (159 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (16 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126739,7 +126760,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (136 ms) +53: [ OK ] SolvateTest.update_Topology_Works (58 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -126781,7 +126802,7 @@ 53: Number of solvent molecules: 221 53: 53: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) -53: [----------] 6 tests from SolvateTest (324 ms total) +53: [----------] 6 tests from SolvateTest (106 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -127094,19 +127115,19 @@ 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -6291984 +53: Setting the LD random seed to -1074793225 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (92 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to 997457346 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (143 ms) +53: Setting the LD random seed to -317194249 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127128,7 +127149,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -138567718 +53: Setting the LD random seed to -1225269274 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127136,7 +127157,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -9046123 +53: Setting gen_seed to -5686049 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127152,7 +127173,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (76 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127174,7 +127195,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -287097535 +53: Setting the LD random seed to -411043921 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127182,7 +127203,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -268452874 +53: Setting gen_seed to -1477742793 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127198,7 +127219,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (74 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127220,7 +127241,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1209055233 +53: Setting the LD random seed to -25121 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127228,7 +127249,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -275002370 +53: Setting gen_seed to -102605 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127244,7 +127265,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (54 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127266,7 +127287,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 2131230203 +53: Setting the LD random seed to -40370263 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127274,7 +127295,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1380028444 +53: Setting gen_seed to -16908325 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127290,12 +127311,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (71 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to -131137 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (59 ms) +53: Setting the LD random seed to -1629487105 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -815942161 +53: Setting the LD random seed to -42021593 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127303,15 +127324,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1115704353 +53: Setting gen_seed to 1538260863 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (63 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to 1880077625 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (87 ms) +53: Setting the LD random seed to -1216368129 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -341619206 +53: Setting the LD random seed to -142647301 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127319,12 +127340,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -131109 +53: Setting gen_seed to 2063316413 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (41 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to 1971059711 +53: Setting the LD random seed to 1870032895 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127332,12 +127353,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -134391845 +53: Setting gen_seed to 669769150 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (70 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to 1561050071 +53: Setting the LD random seed to 1526691679 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127345,12 +127366,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -625871029 +53: Setting gen_seed to -1124205571 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (65 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to 1866071535 +53: Setting the LD random seed to -1511325697 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127358,12 +127379,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -874036227 +53: Setting gen_seed to 1325338613 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (77 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -272132646 +53: Setting the LD random seed to -5112133 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127371,12 +127392,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -549503878 +53: Setting gen_seed to -76223138 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (83 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -306446437 +53: Setting the LD random seed to -1074006177 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127384,12 +127405,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -100679937 +53: Setting gen_seed to -1209009165 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (107 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -606225609 +53: Setting the LD random seed to 183859131 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127397,10 +127418,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -218648586 +53: Setting gen_seed to 1608833519 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (57 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (7 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127422,7 +127443,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -37825 +53: Setting the LD random seed to -1884031331 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127430,7 +127451,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -422128169 +53: Setting gen_seed to -22331406 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127446,7 +127467,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (44 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127468,7 +127489,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1142178161 +53: Setting the LD random seed to -1312836 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127476,7 +127497,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -290848933 +53: Setting gen_seed to -167774275 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127492,16 +127513,16 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (106 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -575214593 +53: Setting the LD random seed to -901284738 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (52 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -135561219 +53: Setting the LD random seed to -68262056 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127509,7 +127530,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -72627222 +53: Setting gen_seed to -1210452298 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127525,14 +127546,14 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (41 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to -1141917875 +53: Setting the LD random seed to -67122186 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (31 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127554,7 +127575,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1879911204 +53: Setting the LD random seed to -316218 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127562,7 +127583,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -834674729 +53: Setting gen_seed to -1428161798 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127578,18 +127599,18 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (21 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -17564935 +53: Setting the LD random seed to -5640515 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (69 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (1596 ms total) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (6 ms) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (139 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 215 tests from 15 test suites ran. (3425 ms total) +53: [==========] 215 tests from 15 test suites ran. (935 ms total) 53: [ PASSED ] 175 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -127632,7 +127653,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 3.44 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 0.95 sec test 54 Start 54: Pdb2gmx1Test @@ -127721,7 +127742,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (45 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127804,7 +127825,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127883,7 +127904,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (78 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127964,7 +127985,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (163 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128047,7 +128068,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (89 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128130,7 +128151,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (122 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128216,7 +128237,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (91 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128298,7 +128319,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (81 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128382,7 +128403,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (79 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128468,7 +128489,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (167 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128548,7 +128569,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (326 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128631,7 +128652,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (106 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128710,7 +128731,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (197 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128791,7 +128812,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (181 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128874,7 +128895,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (130 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128957,7 +128978,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (132 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129043,7 +129064,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (63 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129125,7 +129146,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (145 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129209,7 +129230,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (195 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129295,7 +129316,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (315 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129375,7 +129396,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (243 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129458,7 +129479,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (69 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129537,7 +129558,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (151 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129618,7 +129639,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (216 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129701,7 +129722,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129784,7 +129805,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (49 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129870,7 +129891,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (110 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129952,7 +129973,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (78 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130036,7 +130057,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (406 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130122,13 +130143,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (396 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (4542 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (770 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (4542 ms total) +54: [==========] 30 tests from 1 test suite ran. (771 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 4.55 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.78 sec test 55 Start 55: Pdb2gmx2Test @@ -130353,7 +130374,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130572,7 +130593,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (354 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130787,7 +130808,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (96 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131004,7 +131025,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (445 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131223,7 +131244,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (875 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131442,7 +131463,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (219 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131664,7 +131685,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (231 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131882,7 +131903,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (294 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132102,7 +132123,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (218 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132324,7 +132345,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (337 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132540,7 +132561,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132759,7 +132780,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (89 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132974,7 +132995,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (151 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133191,7 +133212,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (229 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133410,7 +133431,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (247 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133629,7 +133650,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (78 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133851,7 +133872,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (222 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134069,7 +134090,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134289,7 +134310,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (209 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134511,8 +134532,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (153 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (4549 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (553 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -134740,7 +134761,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -134969,7 +134990,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (346 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135194,7 +135215,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (134 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135421,7 +135442,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (42 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135650,7 +135671,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (84 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135879,7 +135900,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (120 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136111,7 +136132,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (67 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136339,7 +136360,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (71 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136569,7 +136590,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136801,7 +136822,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (174 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137027,7 +137048,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (391 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137256,7 +137277,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (131 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137481,7 +137502,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (308 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137708,7 +137729,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (218 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137937,7 +137958,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (193 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138166,7 +138187,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (243 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138398,7 +138419,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (471 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138626,7 +138647,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (307 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138856,7 +138877,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (175 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -139088,13 +139109,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (261 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (3822 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (559 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (8371 ms total) +55: [==========] 40 tests from 2 test suites ran. (1113 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 8.38 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.13 sec test 56 Start 56: Pdb2gmx3Test @@ -139194,7 +139215,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (626 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139288,7 +139309,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (379 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139378,7 +139399,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (191 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139470,7 +139491,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (344 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139564,7 +139585,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (105 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139658,7 +139679,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (75 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139755,7 +139776,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (123 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139848,7 +139869,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (50 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139943,7 +139964,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (48 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -140040,8 +140061,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (462 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (2408 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (312 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -140119,8 +140140,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (127 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (127 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -140220,7 +140241,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (126 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140321,7 +140342,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (95 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140418,7 +140439,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (218 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140517,7 +140538,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (63 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140618,7 +140639,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (194 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140705,7 +140726,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (94 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140806,7 +140827,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (72 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140910,7 +140931,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (57 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141010,7 +141031,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (93 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141112,7 +141133,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141216,7 +141237,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141306,8 +141327,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (15 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (1118 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (302 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -141421,7 +141442,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (26 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (21 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141615,7 +141636,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (25 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141727,7 +141748,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (44 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141921,7 +141942,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (159 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142039,7 +142060,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (81 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142277,7 +142298,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (356 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142383,7 +142404,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (54 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (104 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142534,8 +142555,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (125 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (874 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (183 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (408 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -142679,7 +142700,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (327 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (193 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142821,7 +142842,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (146 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (66 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142963,7 +142984,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (26 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143105,8 +143126,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (19 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (520 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (288 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -143363,7 +143384,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (287 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (189 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143450,7 +143471,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (158 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (48 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143630,7 +143651,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (384 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (283 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143717,13 +143738,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (202 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (1033 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (47 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (569 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (6083 ms total) +56: [==========] 39 tests from 6 test suites ran. (1892 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 6.10 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.90 sec test 57 Start 57: CorrelationsTest @@ -143736,47 +143757,47 @@ 57: [ RUN ] AutocorrTest.EacNormal 57: [ OK ] AutocorrTest.EacNormal (34 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (24 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (22 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (42 ms) +57: [ OK ] AutocorrTest.EacCos (53 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (61 ms) +57: [ OK ] AutocorrTest.EacVector (82 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (65 ms) +57: [ OK ] AutocorrTest.EacP0 (68 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (66 ms) +57: [ OK ] AutocorrTest.EacP1 (69 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (126 ms) +57: [ OK ] AutocorrTest.EacP2 (143 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (2 ms) +57: [ OK ] AutocorrTest.EacP3 (3 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (61 ms) -57: [----------] 10 tests from AutocorrTest (485 ms total) +57: [ OK ] AutocorrTest.EacP4 (69 ms) +57: [----------] 10 tests from AutocorrTest (549 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 57: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXP2 -57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) +57: [ OK ] ExpfitTest.EffnEXP2 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP -57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +57: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (3 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 -57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP7 (3 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (7 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (12 ms) 57: [ RUN ] ExpfitTest.EffnERF -57: [ OK ] ExpfitTest.EffnERF (1 ms) +57: [ OK ] ExpfitTest.EffnERF (2 ms) 57: [ RUN ] ExpfitTest.EffnERREST -57: [ OK ] ExpfitTest.EffnERREST (1 ms) +57: [ OK ] ExpfitTest.EffnERREST (2 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (4 ms) +57: [ OK ] ExpfitTest.EffnVAC (7 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (8 ms) -57: [----------] 10 tests from ExpfitTest (28 ms total) +57: [ OK ] ExpfitTest.EffnPRES (12 ms) +57: [----------] 10 tests from ExpfitTest (46 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -143784,9 +143805,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (517 ms total) +57: [==========] 21 tests from 3 test suites ran. (603 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.53 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.62 sec test 58 Start 58: AnalysisDataUnitTests @@ -143840,7 +143861,7 @@ 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -143859,7 +143880,7 @@ 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/2 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -143878,7 +143899,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -143935,7 +143956,7 @@ 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -58: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) +58: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -143973,12 +143994,12 @@ 58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from LifetimeModuleTest (1 ms total) +58: [----------] 3 tests from LifetimeModuleTest (0 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (20 ms total) +58: [==========] 69 tests from 14 test suites ran. (17 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.09 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec test 59 Start 59: CoordinateIOTests @@ -143999,8 +144020,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (39 ms) -59: [----------] 1 test from OutputSelectorDeathTest (39 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +59: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -144255,7 +144276,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (7 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -144572,9 +144593,9 @@ 59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (87 ms total) +59: [==========] 67 tests from 20 test suites ran. (46 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.11 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.06 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -144596,7 +144617,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -144661,7 +144682,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -144729,7 +144750,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -60: [----------] 11 tests from AngleModuleTest (19 ms total) +60: [----------] 11 tests from AngleModuleTest (15 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -144740,7 +144761,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (69 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -144758,7 +144779,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (11 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144767,7 +144788,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (11 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144776,8 +144797,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (8 ms) -60: [----------] 5 tests from ClustsizeTest (102 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) +60: [----------] 5 tests from ClustsizeTest (8 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -144820,13 +144841,13 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (11 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (8 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144840,8 +144861,8 @@ 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (4 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (25 ms total) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) +60: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -144950,7 +144971,7 @@ 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm 60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -60: [----------] 6 tests from DistanceModuleTest (16 ms total) +60: [----------] 6 tests from DistanceModuleTest (15 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -144958,13 +144979,13 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (8 ms) +60: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 60: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 60: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 -60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (10 ms total) +60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) +60: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -145033,7 +145054,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (49 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (48 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -145091,7 +145112,7 @@ 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (48 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (98 ms total) +60: [----------] 2 tests from FreeVolumeModuleTest (97 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -145107,7 +145128,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (3 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -145121,7 +145142,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.twoDimensionalDiffusion (2 ms) +60: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) 60: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -145149,7 +145170,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (2 ms) +60: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 60: [ RUN ] MsdModuleTest.multipleGroupsWork 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -145189,7 +145210,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -268452932 +60: Setting the LD random seed to -1078984739 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145218,7 +145239,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.multipleGroupsWork (19 ms) +60: [ OK ] MsdModuleTest.multipleGroupsWork (17 ms) 60: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -145258,7 +145279,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to 1799346942 +60: Setting the LD random seed to -270532641 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145287,7 +145308,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (349 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (17 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -145323,7 +145344,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1541406715 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -136487017 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145352,7 +145373,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartLessThanDt (175 ms) +60: [ OK ] MsdModuleTest.trestartLessThanDt (12 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -145390,7 +145411,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -16883721 +60: Setting the LD random seed to -2102323 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145419,7 +145440,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (192 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -145455,7 +145476,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 996006867 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 469237685 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145484,7 +145505,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (34 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (12 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -145522,7 +145543,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -80615633 +60: Setting the LD random seed to -609243945 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145551,7 +145572,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (105 ms) +60: [ OK ] MsdModuleTest.molTest (20 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -145591,7 +145612,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -8425474 +60: Setting the LD random seed to -34220115 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145620,7 +145641,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (25 ms) +60: [ OK ] MsdModuleTest.beginFit (16 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -145660,7 +145681,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 2138718207 +60: Setting the LD random seed to 1572788350 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145689,7 +145710,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.endFit (22 ms) +60: [ OK ] MsdModuleTest.endFit (16 ms) 60: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -145732,7 +145753,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1208493633 +60: Setting the LD random seed to -554193217 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145761,8 +145782,8 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (24 ms) -60: [----------] 13 tests from MsdModuleTest (958 ms total) +60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (17 ms) +60: [----------] 13 tests from MsdModuleTest (157 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -145777,7 +145798,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (4 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 60: Analyzed topology coordinates 60: @@ -145790,7 +145811,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (5 ms) +60: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145803,7 +145824,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (4 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 60: Analyzed topology coordinates 60: @@ -145816,7 +145837,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145829,7 +145850,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (2 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145842,7 +145863,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (3 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145855,7 +145876,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (11 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: @@ -145868,7 +145889,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 60: Analyzed topology coordinates 60: @@ -145881,8 +145902,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (2 ms) -60: [----------] 9 tests from PairDistanceModuleTest (36 ms total) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) +60: [----------] 9 tests from PairDistanceModuleTest (13 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -145897,12 +145918,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (24 ms) +60: [ OK ] RdfModuleTest.BasicTest (11 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (52 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -145915,7 +145936,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (37 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -145928,7 +145949,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesSurf (7 ms) +60: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) 60: [ RUN ] RdfModuleTest.CalculatesXY 60: Analyzed topology coordinates 60: @@ -145941,8 +145962,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (15 ms) -60: [----------] 5 tests from RdfModuleTest (138 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) +60: [----------] 5 tests from RdfModuleTest (53 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -145988,7 +146009,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (14 ms) +60: [ OK ] SasaModuleTest.BasicTest (5 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146076,7 +146097,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (14 ms) +60: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146120,7 +146141,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146164,8 +146185,8 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (10 ms) -60: [----------] 5 tests from SasaModuleTest (48 ms total) +60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) +60: [----------] 5 tests from SasaModuleTest (19 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -146182,7 +146203,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (6 ms) +60: [ OK ] SelectModuleTest.BasicTest (2 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146282,7 +146303,7 @@ 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (17 ms total) +60: [----------] 8 tests from SelectModuleTest (11 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -146305,7 +146326,7 @@ 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (6 ms total) +60: [----------] 10 tests from SurfaceAreaTest (5 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -146367,7 +146388,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Setting the LD random seed to 1072561663 +60: Setting the LD random seed to 2012938236 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -146381,8 +146402,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (412 ms) -60: [----------] 4 tests from TopologyInformation (415 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (302 ms) +60: [----------] 4 tests from TopologyInformation (304 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -146399,7 +146420,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) +60: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 60: [ RUN ] TrajectoryModuleTest.PlotsXOnly 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146445,7 +146466,7 @@ 60: using another file format for your input. 60: 60: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -60: [----------] 4 tests from TrajectoryModuleTest (6 ms total) +60: [----------] 4 tests from TrajectoryModuleTest (5 ms total) 60: 60: [----------] 5 tests from UnionFinderTest 60: [ RUN ] UnionFinderTest.WorksEmpty @@ -146498,7 +146519,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (58 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (19 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146531,7 +146552,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146564,7 +146585,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (29 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146597,7 +146618,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (35 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146630,7 +146651,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146663,7 +146684,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (17 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146696,7 +146717,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146729,7 +146750,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146762,7 +146783,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146828,7 +146849,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146861,7 +146882,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146894,7 +146915,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146927,7 +146948,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (34 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146960,7 +146981,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -146993,7 +147014,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147026,7 +147047,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (16 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147059,7 +147080,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (29 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147092,7 +147113,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147125,7 +147146,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (26 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147158,7 +147179,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147191,7 +147212,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (72 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147224,7 +147245,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147257,7 +147278,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147290,7 +147311,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (54 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147323,7 +147344,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/25 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/26 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147356,7 +147377,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/26 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/27 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147389,7 +147410,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147422,7 +147443,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147455,7 +147476,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (97 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147488,7 +147509,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147521,7 +147542,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147620,7 +147641,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147686,7 +147707,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147719,7 +147740,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147752,7 +147773,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/38 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/39 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147785,7 +147806,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147818,7 +147839,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147851,7 +147872,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147884,7 +147905,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (94 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147917,7 +147938,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (93 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147950,7 +147971,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (172 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -147983,7 +148004,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (81 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148016,7 +148037,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (132 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148049,7 +148070,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (235 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148082,7 +148103,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (18 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148115,7 +148136,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148148,7 +148169,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148181,7 +148202,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (112 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148214,7 +148235,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148247,7 +148268,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148280,7 +148301,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (28 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148313,7 +148334,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148346,7 +148367,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (23 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/56 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/57 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148379,7 +148400,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (45 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/57 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/58 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148412,7 +148433,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (17 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148445,7 +148466,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (21 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/59 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/60 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148478,7 +148499,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (15 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148511,7 +148532,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (24 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/61 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/62 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148544,7 +148565,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (36 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -148577,7 +148598,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (22 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148610,7 +148631,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148643,7 +148664,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (67 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148676,7 +148697,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (66 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148709,7 +148730,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148742,7 +148763,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148775,7 +148796,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148808,7 +148829,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148841,7 +148862,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (81 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148874,7 +148895,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148907,7 +148928,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148940,7 +148961,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (20 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -148973,7 +148994,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (14 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149006,7 +149027,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (82 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (288 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149072,7 +149093,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149105,7 +149126,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149204,7 +149225,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (56 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149237,7 +149258,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149303,7 +149324,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (25 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149336,7 +149357,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (71 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149369,7 +149390,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149435,7 +149456,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (27 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149600,7 +149621,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (44 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149666,7 +149687,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (73 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149699,7 +149720,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (37 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149765,7 +149786,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (15 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/99 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/100 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149798,7 +149819,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/100 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/101 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -149930,7 +149951,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/104 (12 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/105 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150029,7 +150050,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150062,7 +150083,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (48 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150095,7 +150116,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150128,7 +150149,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150161,7 +150182,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150194,7 +150215,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150227,7 +150248,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (59 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150260,7 +150281,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150293,7 +150314,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (60 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150326,7 +150347,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150359,7 +150380,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (42 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150392,7 +150413,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150458,7 +150479,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150491,7 +150512,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150524,7 +150545,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150557,7 +150578,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150590,7 +150611,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150623,7 +150644,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150656,7 +150677,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (70 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150689,7 +150710,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (14 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150722,7 +150743,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150755,7 +150776,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (71 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150788,7 +150809,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150821,7 +150842,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150854,7 +150875,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150887,7 +150908,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150920,7 +150941,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150953,7 +150974,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (66 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -150986,7 +151007,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151019,7 +151040,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (76 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151052,7 +151073,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151085,7 +151106,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151118,7 +151139,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151151,7 +151172,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (71 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151184,7 +151205,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (70 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151217,7 +151238,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151250,7 +151271,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151283,7 +151304,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151316,7 +151337,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151349,7 +151370,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151382,7 +151403,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151415,7 +151436,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (91 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151448,7 +151469,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151481,7 +151502,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151514,7 +151535,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151547,7 +151568,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151580,7 +151601,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151613,7 +151634,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (71 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151646,7 +151667,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151679,7 +151700,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151712,7 +151733,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151745,7 +151766,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (30 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151778,7 +151799,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151811,7 +151832,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151877,7 +151898,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151910,7 +151931,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151943,7 +151964,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -151976,7 +151997,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (26 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152009,7 +152030,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152042,7 +152063,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152075,7 +152096,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152108,7 +152129,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (19 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152141,7 +152162,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152174,7 +152195,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152207,7 +152228,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152240,7 +152261,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152273,7 +152294,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152306,7 +152327,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (117 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152339,7 +152360,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152372,7 +152393,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (78 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152405,7 +152426,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152438,7 +152459,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152471,7 +152492,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152504,7 +152525,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (107 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152537,7 +152558,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152570,7 +152591,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152603,7 +152624,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152636,7 +152657,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152669,7 +152690,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152702,7 +152723,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152735,7 +152756,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152768,7 +152789,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152801,8 +152822,8 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (53 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (5322 ms total) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (11 ms) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (2752 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -152810,7 +152831,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (5 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152823,7 +152844,7 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (14 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -152843,7 +152864,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152861,7 +152882,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152879,7 +152900,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152897,7 +152918,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152915,7 +152936,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152933,7 +152954,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152951,7 +152972,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/6 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/7 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152969,7 +152990,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/8 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152987,7 +153008,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (16 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153005,7 +153026,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (17 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153023,7 +153044,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/11 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153041,7 +153062,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/11 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/12 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153059,7 +153080,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153077,7 +153098,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153113,7 +153134,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153149,7 +153170,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (47 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153167,7 +153188,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (15 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153239,7 +153260,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153383,7 +153404,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153401,7 +153422,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (11 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153420,7 +153441,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153439,7 +153460,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153458,7 +153479,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (68 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153496,7 +153517,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (95 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153515,7 +153536,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/37 (116 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/37 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/38 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153534,7 +153555,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (46 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153553,7 +153574,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (131 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153572,7 +153593,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153591,7 +153612,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153610,7 +153631,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153629,7 +153650,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (86 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153648,7 +153669,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153667,7 +153688,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153686,7 +153707,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (85 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153705,7 +153726,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153725,7 +153746,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (179 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153745,7 +153766,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (50 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153765,7 +153786,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (87 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153785,7 +153806,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (99 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (32 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153805,7 +153826,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (93 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153825,7 +153846,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (87 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153845,7 +153866,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (49 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153865,7 +153886,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (65 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153885,7 +153906,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/56 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/56 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/57 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153905,7 +153926,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (31 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153925,7 +153946,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (64 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (33 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153945,7 +153966,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (59 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (34 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153965,7 +153986,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154005,7 +154026,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (226 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154025,7 +154046,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/63 (199 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/63 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/64 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154043,7 +154064,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (86 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (35 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154061,7 +154082,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/65 (45 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/65 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/66 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154079,7 +154100,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154097,7 +154118,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (45 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154115,7 +154136,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (43 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154133,7 +154154,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154151,7 +154172,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (56 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154169,7 +154190,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154187,7 +154208,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (43 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154205,7 +154226,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154223,7 +154244,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (32 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154241,7 +154262,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (61 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154259,7 +154280,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154277,7 +154298,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154295,7 +154316,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154313,7 +154334,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (40 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (53 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154331,7 +154352,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (41 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (68 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154349,7 +154370,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (49 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (67 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154403,7 +154424,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154421,7 +154442,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (50 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154439,7 +154460,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (43 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154457,7 +154478,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (48 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154475,7 +154496,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (42 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154493,7 +154514,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154511,7 +154532,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (70 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154529,7 +154550,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (72 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154547,7 +154568,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (44 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (76 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154565,7 +154586,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (73 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154583,7 +154604,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/94 (33 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/94 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/95 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154602,7 +154623,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] HBondTests/HbondModuleTest.Works/95 (39 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (4210 ms total) +60: [----------] 96 tests from HBondTests/HbondModuleTest (3283 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -154628,7 +154649,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (7 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154660,7 +154681,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (200 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (197 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154684,7 +154705,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (7 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154716,13 +154737,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (43 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (259 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (257 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (11708 ms total) +60: [==========] 393 tests from 21 test suites ran. (7038 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 11.73 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 7.06 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -154748,7 +154769,7 @@ 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg 61: [ OK ] DhdlTest.ExtractDhdl (5 ms) -61: [----------] 1 test from DhdlTest (5 ms total) +61: [----------] 1 test from DhdlTest (6 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -154791,7 +154812,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (3 ms) +61: [ OK ] EnergyTest.ExtractEnergy (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154850,7 +154871,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -154905,8 +154926,8 @@ 61: ------------------------------------------------------------------------------- 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms) -61: [----------] 5 tests from EnergyTest (11 ms total) +61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) +61: [----------] 5 tests from EnergyTest (8 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -154932,7 +154953,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (62 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (411 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154956,7 +154977,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (52 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (439 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154980,13 +155001,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (49 ms) -61: [----------] 3 tests from ViscosityTest (165 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (310 ms) +61: [----------] 3 tests from ViscosityTest (1161 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (188 ms total) +61: [==========] 12 tests from 5 test suites ran. (1183 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.20 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 1.20 sec test 62 Start 62: ToolUnitTests @@ -155026,7 +155047,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -1377894929 +62: Setting the LD random seed to -1281401889 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -155056,7 +155077,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -1377894929 +62: ld-seed = -1281401889 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -157961,12 +157982,12 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (6 ms) +62: [ OK ] DumpTest.WorksWithTpr (12 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (8 ms total) +62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (80 ms) +62: [----------] 2 tests from DumpTest (166 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -158005,7 +158026,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (3 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (53 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -158039,7 +158060,7 @@ 62: Merged two groups with OR: 22 10 -> 22 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -158130,7 +158151,7 @@ 62: Splitting group 1 'Water' into residues 62: 62: > -62: [ OK ] GmxMakeNdx.Splitres (1 ms) +62: [ OK ] GmxMakeNdx.Splitres (0 ms) 62: [ RUN ] GmxMakeNdx.Splitat 62: 62: Reading structure file @@ -158153,8 +158174,8 @@ 62: Splitting group 1 'Water' into atoms 62: 62: > -62: [ OK ] GmxMakeNdx.Splitat (1 ms) -62: [----------] 7 tests from GmxMakeNdx (8 ms total) +62: [ OK ] GmxMakeNdx.Splitat (0 ms) +62: [----------] 7 tests from GmxMakeNdx (58 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -158187,7 +158208,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -1275207945 +62: Setting the LD random seed to -292174979 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158207,7 +158228,7 @@ 62: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 62: [ RUN ] ReportMethodsTest.WritesCorrectInformation 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: [ OK ] ReportMethodsTest.WritesCorrectInformation (3 ms) +62: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 62: [ RUN ] ReportMethodsTest.ToolEndToEndTest 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: section: Methods @@ -158220,8 +158241,8 @@ 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. -62: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -62: [----------] 4 tests from ReportMethodsTest (4 ms total) +62: [ OK ] ReportMethodsTest.ToolEndToEndTest (2 ms) +62: [----------] 4 tests from ReportMethodsTest (2 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -158260,7 +158281,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -291538177 +62: Setting the LD random seed to -1082458186 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158310,7 +158331,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (397 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (955 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -158345,7 +158366,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to 1559677947 +62: Setting the LD random seed to -33628297 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158377,7 +158398,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (441 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (307 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -158413,7 +158434,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to 1870552971 +62: Setting the LD random seed to -445646218 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158444,7 +158465,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (379 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (901 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -158479,7 +158500,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -146843881 +62: Setting the LD random seed to -553680931 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158493,8 +158514,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (336 ms) -62: [----------] 4 tests from ConvertTprTest (1555 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (466 ms) +62: [----------] 4 tests from ConvertTprTest (2631 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -158532,7 +158553,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to 785198079 +62: Setting the LD random seed to -1354805781 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158544,8 +158565,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (324 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (324 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (505 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (505 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -158578,7 +158599,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (77 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158609,7 +158630,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158732,8 +158753,8 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (3 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (88 ms total) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (10 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -158777,7 +158798,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (2 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -158812,7 +158833,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (2 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -158838,7 +158859,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -158851,7 +158872,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -158962,7 +158983,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (3 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -159065,7 +159086,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (1 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -159098,13 +159119,13 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (1 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (27 ms total) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) +62: [----------] 30 tests from Works/TrjconvDumpTest (19 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (2993 ms total) +62: [==========] 63 tests from 8 test suites ran. (4189 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 3.01 sec +62/92 Test #62: ToolUnitTests ............................. Passed 4.21 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -159165,7 +159186,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -63: Setting the LD random seed to -805766405 +63: Setting the LD random seed to -203577969 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159180,8 +159201,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (314 ms) -63: [----------] 1 test from ConvertTprTest (314 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (751 ms) +63: [----------] 1 test from ConvertTprTest (751 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -159238,7 +159259,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -63: Setting the LD random seed to 2138570539 +63: Setting the LD random seed to -48604165 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159251,13 +159272,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (353 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (353 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (386 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (386 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (667 ms total) +63: [==========] 2 tests from 2 test suites ran. (1138 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.68 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 1.15 sec test 64 Start 64: FileIOTests @@ -159284,10 +159305,10 @@ 64: 64: [----------] 2 tests from FileMD5Test 64: [ RUN ] FileMD5Test.CanComputeMD5 -64: [ OK ] FileMD5Test.CanComputeMD5 (84 ms) +64: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -64: [----------] 2 tests from FileMD5Test (84 ms total) +64: [----------] 2 tests from FileMD5Test (1 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -159341,7 +159362,7 @@ 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest @@ -160182,19 +160203,19 @@ 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) +64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (2 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) +64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (3 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (95 ms total) +64: [==========] 421 tests from 17 test suites ran. (15 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.12 sec +64/92 Test #64: FileIOTests ............................... Passed 0.03 sec test 65 Start 65: SelectionUnitTests @@ -160277,7 +160298,7 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (10 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox @@ -160404,7 +160425,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (10 ms total) +65: [----------] 33 tests from SelectionCollectionTest (12 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -160435,7 +160456,7 @@ 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (5 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -160487,9 +160508,9 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 65: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 65: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges @@ -160571,14 +160592,14 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 65: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (39 ms total) +65: [----------] 70 tests from SelectionCollectionDataTest (44 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -160639,7 +160660,7 @@ 65: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (129 ms total) +65: [==========] 201 tests from 11 test suites ran. (140 ms total) 65: [ PASSED ] 201 tests. 65/92 Test #65: SelectionUnitTests ........................ Passed 0.16 sec test 66 @@ -160652,8 +160673,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (21 ms) -66: [----------] 1 test from MdrunTest (21 ms total) +66: [ OK ] MdrunTest.WritesHelp (125 ms) +66: [----------] 1 test from MdrunTest (125 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -160686,7 +160707,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -77728482 +66: Setting the LD random seed to -1180709123 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160709,9 +160730,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.600 0.800 200.0 +66: Time: 0.305 0.152 199.9 66: (ns/day) (hour/ns) -66: Performance: 0.216 111.137 +66: Performance: 1.134 21.162 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160726,7 +160747,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (853 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (158 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160757,7 +160778,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -273223715 +66: Setting the LD random seed to -272662701 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160780,9 +160801,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.321 0.160 199.9 +66: Time: 0.013 0.006 198.2 66: (ns/day) (hour/ns) -66: Performance: 1.078 22.265 +66: Performance: 26.601 0.902 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160797,7 +160818,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (165 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (11 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160828,7 +160849,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -1670680633 +66: Setting the LD random seed to 402521854 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160851,9 +160872,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.395 0.197 199.9 +66: Time: 0.013 0.006 198.1 66: (ns/day) (hour/ns) -66: Performance: 0.875 27.423 +66: Performance: 27.275 0.880 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160868,8 +160889,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (205 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (1224 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (11 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (181 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -160923,10 +160944,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.108 0.054 199.8 +66: Time: 0.015 0.007 198.8 66: (ns/day) (hour/ns) -66: Performance: 27.113 0.885 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (59 ms) +66: Performance: 196.454 0.122 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (12 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -160978,11 +160999,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.460 0.230 200.0 +66: Time: 0.021 0.011 199.2 66: (ns/day) (hour/ns) -66: Performance: 6.385 3.759 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (255 ms) -66: [----------] 2 tests from Argon12/OutputFiles (314 ms total) +66: Performance: 138.790 0.173 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (15 ms) +66: [----------] 2 tests from Argon12/OutputFiles (28 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -161009,7 +161030,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -277348785 +66: Setting the LD random seed to 1600122509 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161032,10 +161053,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.042 0.021 199.3 +66: Time: 0.020 0.010 198.9 66: (ns/day) (hour/ns) -66: Performance: 28.514 0.842 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (30 ms) +66: Performance: 59.953 0.400 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (16 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161060,7 +161081,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -270016545 +66: Setting the LD random seed to 1876819638 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161083,10 +161104,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.244 0.122 199.9 +66: Time: 0.016 0.008 198.6 66: (ns/day) (hour/ns) -66: Performance: 4.947 4.852 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (143 ms) +66: Performance: 76.322 0.314 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (14 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161111,7 +161132,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -137658369 +66: Setting the LD random seed to -620776066 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161134,11 +161155,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.127 0.063 199.8 +66: Time: 0.012 0.006 198.3 66: (ns/day) (hour/ns) -66: Performance: 9.549 2.513 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (133 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (307 ms total) +66: Performance: 99.573 0.241 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (12 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (43 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -161165,7 +161186,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 1065086782 +66: Setting the LD random seed to 2075719668 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161188,10 +161209,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.019 0.009 198.7 +66: Time: 0.011 0.006 197.8 66: (ns/day) (hour/ns) -66: Performance: 27.563 0.871 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (17 ms) +66: Performance: 46.041 0.521 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (13 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -161224,7 +161245,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -839156788 +66: Setting the LD random seed to -1133248619 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161247,10 +161268,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.205 0.103 199.8 +66: Time: 0.011 0.006 197.8 66: (ns/day) (hour/ns) -66: Performance: 2.521 9.519 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (114 ms) +66: Performance: 46.474 0.516 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (12 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161275,7 +161296,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -37833762 +66: Setting the LD random seed to -1080296007 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161298,16 +161319,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.125 0.063 199.8 +66: Time: 0.012 0.006 197.9 66: (ns/day) (hour/ns) -66: Performance: 4.128 5.814 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (80 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (213 ms total) +66: Performance: 43.970 0.546 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (12 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (38 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (2168 ms total) +66: [==========] 12 tests from 5 test suites ran. (1011 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 2.18 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 1.02 sec test 67 Start 67: MdrunModulesTests @@ -161345,14 +161366,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1956692657 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1208066094 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (9 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161381,18 +161402,18 @@ 67: Maximum force = 7.39548334240075e+03 on atom 2 67: Norm of force = 2.78250777177324e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -86004103 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -479027212 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (17 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (11 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (4 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161423,18 +161444,18 @@ 67: Maximum force = 6.13219949575544e+03 on atom 2 67: Norm of force = 1.77021426574818e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -302010569 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -152048821 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (6 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (17 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161463,14 +161484,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -426497 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1813 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (11 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161499,25 +161520,25 @@ 67: Maximum force = 6.78276504921089e+03 on atom 2 67: Norm of force = 1.96088640980697e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1607327695 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1167302741 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -27656289 +67: Setting the LD random seed to 1337425918 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (11 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -161545,7 +161566,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -210372193 +67: Setting the LD random seed to -1610612779 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161566,9 +161587,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.066 0.033 199.8 +67: Time: 0.017 0.008 198.6 67: (ns/day) (hour/ns) -67: Performance: 7.866 3.051 +67: Performance: 30.856 0.778 67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -161588,12 +161609,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.268 0.134 199.9 +67: Time: 0.008 0.004 198.4 67: (ns/day) (hour/ns) -67: Performance: 3.224 7.443 +67: Performance: 104.567 0.230 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (174 ms) -67: [----------] 9 tests from DensityFittingTest (263 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (19 ms) +67: [----------] 9 tests from DensityFittingTest (64 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -161634,15 +161655,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 23 % of the run time was spent in pair search, +67: NOTE: 25 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 183.7 +67: Time: 0.001 0.000 184.2 67: (ns/day) (hour/ns) -67: Performance: 295.104 0.081 +67: Performance: 298.753 0.080 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1837053951 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -151814289 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161653,7 +161674,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (6 ms) +67: [ OK ] MimicTest.OneQuantumMol (5 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -161692,15 +161713,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 21 % of the run time was spent in pair search, +67: NOTE: 25 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.0 +67: Time: 0.000 0.000 182.9 67: (ns/day) (hour/ns) -67: Performance: 338.680 0.071 +67: Performance: 322.409 0.074 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1389637689 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -42043713 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161711,7 +161732,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (10 ms) +67: [ OK ] MimicTest.AllQuantumMol (4 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -161750,15 +161771,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 24 % of the run time was spent in pair search, +67: NOTE: 25 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.3 +67: Time: 0.000 0.000 183.4 67: (ns/day) (hour/ns) -67: Performance: 346.783 0.069 +67: Performance: 334.924 0.072 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -693570 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1883243529 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161769,7 +161790,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (8 ms) +67: [ OK ] MimicTest.TwoQuantumMol (4 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -161812,11 +161833,11 @@ 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 189.4 +67: Time: 0.001 0.000 189.8 67: (ns/day) (hour/ns) -67: Performance: 188.253 0.127 +67: Performance: 197.379 0.122 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1087643906 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -872586297 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -161835,8 +161856,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (16 ms) -67: [----------] 4 tests from MimicTest (42 ms total) +67: [ OK ] MimicTest.BondCuts (13 ms) +67: [----------] 4 tests from MimicTest (28 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -161875,11 +161896,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 54755. +67: IMD: Listening for IMD connection on port 42671. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -151347202 +67: Setting the LD random seed to -34605586 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161902,10 +161923,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.066 0.033 199.6 +67: Time: 0.015 0.008 197.9 67: (ns/day) (hour/ns) -67: Performance: 15.732 1.526 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (140 ms) +67: Performance: 68.504 0.350 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (77 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -161939,7 +161960,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 46535. +67: IMD: Listening for IMD connection on port 52905. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -161955,7 +161976,7 @@ 67: Potential Energy = 1.19770464690297e+03 67: Maximum force = 1.77948604657897e+04 on atom 9 67: Norm of force = 7.87328617833981e+03 -67: Setting the LD random seed to 2142763516 +67: Setting the LD random seed to -742395907 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161964,13 +161985,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (74 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (215 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (102 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (179 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (603 ms total) +67: [==========] 15 tests from 3 test suites ran. (658 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.62 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.67 sec test 68 Start 68: MdrunIOTests @@ -162001,7 +162022,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 1555553781 +68: Setting the LD random seed to -12557 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162020,7 +162041,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -162048,7 +162069,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1108346628 +68: Setting the LD random seed to -80087809 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162101,7 +162122,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -76043009 +68: Setting the LD random seed to 530561469 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162122,7 +162143,7 @@ 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -167936198 +68: Setting the LD random seed to -1142976706 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162141,7 +162162,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (7 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (5 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -162165,7 +162186,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to -1189160259 +68: Setting the LD random seed to -608208466 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162215,7 +162236,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1073905729 +68: Setting the LD random seed to -1118044225 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162260,7 +162281,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -671187457 +68: 2 3 2 Setting the LD random seed to 928856815 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162279,7 +162300,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: [ OK ] GromppTest.InvalidTransformationCoord (4 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -4196531 +68: Setting the LD random seed to -16657 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162289,7 +162310,7 @@ 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' 68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) -68: [----------] 9 tests from GromppTest (36 ms total) +68: [----------] 9 tests from GromppTest (35 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -162317,7 +162338,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1108672583 +68: Setting the LD random seed to -554909707 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162340,9 +162361,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.035 0.017 199.3 +68: Time: 0.014 0.007 198.1 68: (ns/day) (hour/ns) -68: Performance: 14.935 1.607 +68: Performance: 37.224 0.645 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162380,10 +162401,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.7 +68: Time: 0.007 0.003 197.0 68: (ns/day) (hour/ns) -68: Performance: 7.606 3.155 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (65 ms) +68: Performance: 78.479 0.306 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (21 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162410,8 +162431,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 4: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to -81870849 +68: Step 2: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -42074273 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162433,10 +162454,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 20 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.117 0.059 199.8 +68: Time: 0.027 0.013 199.2 68: (ns/day) (hour/ns) -68: Performance: 148.588 0.162 +68: Performance: 653.744 0.037 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 102 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162474,10 +162498,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.058 0.029 199.7 +68: Time: 0.005 0.003 196.7 68: (ns/day) (hour/ns) -68: Performance: 9.000 2.667 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (111 ms) +68: Performance: 94.233 0.255 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (24 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162503,7 +162527,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -403177476 +68: Setting the LD random seed to -155255305 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162526,9 +162550,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.022 199.4 +68: Time: 0.010 0.005 197.8 68: (ns/day) (hour/ns) -68: Performance: 12.053 1.991 +68: Performance: 53.745 0.447 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162566,9 +162590,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.041 0.020 199.7 +68: Time: 0.010 0.005 198.8 68: (ns/day) (hour/ns) -68: Performance: 12.766 1.880 +68: Performance: 51.696 0.464 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 6 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162606,9 +162630,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.6 +68: Time: 0.010 0.005 199.0 68: (ns/day) (hour/ns) -68: Performance: 24.348 0.986 +68: Performance: 50.348 0.477 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 8 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162646,9 +162670,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.057 0.028 199.7 +68: Time: 0.017 0.008 199.3 68: (ns/day) (hour/ns) -68: Performance: 9.112 2.634 +68: Performance: 31.115 0.771 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 @@ -162664,14 +162688,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 29 % of the run time was spent in pair search, +68: NOTE: 37 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 174.3 +68: Time: 0.000 0.000 181.4 68: (ns/day) (hour/ns) -68: Performance: 409.016 0.059 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (109 ms) +68: Performance: 409.941 0.059 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (38 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162697,7 +162721,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1216874627 +68: Setting the LD random seed to -369144645 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162720,9 +162744,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.4 +68: Time: 0.008 0.004 197.5 68: (ns/day) (hour/ns) -68: Performance: 14.011 1.713 +68: Performance: 60.926 0.394 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162760,10 +162784,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.2 +68: Time: 0.009 0.004 197.8 68: (ns/day) (hour/ns) -68: Performance: 36.092 0.665 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (40 ms) +68: Performance: 100.524 0.239 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (16 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162789,7 +162813,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1103372810 +68: Setting the LD random seed to -92394561 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162812,9 +162836,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.054 0.027 199.7 +68: Time: 0.008 0.004 197.3 68: (ns/day) (hour/ns) -68: Performance: 9.626 2.493 +68: Performance: 62.021 0.387 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Input file: @@ -162834,7 +162858,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (92 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (10 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162860,7 +162884,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -272806933 +68: Setting the LD random seed to -1145733386 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162883,9 +162907,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.010 0.005 198.0 +68: Time: 0.009 0.004 197.6 68: (ns/day) (hour/ns) -68: Performance: 49.540 0.484 +68: Performance: 59.479 0.404 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -162923,11 +162947,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.151 0.076 199.9 +68: Time: 0.010 0.005 198.4 68: (ns/day) (hour/ns) -68: Performance: 3.430 6.998 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (92 ms) -68: [----------] 6 tests from MdrunTerminationTest (512 ms total) +68: Performance: 49.313 0.487 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (17 ms) +68: [----------] 6 tests from MdrunTerminationTest (128 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -162991,13 +163015,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.110 0.055 199.7 +68: Time: 0.014 0.007 197.9 68: (ns/day) (hour/ns) -68: Performance: 26.590 0.903 +68: Performance: 207.309 0.116 68: trr version: GMX_trn_file (double precision) 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (61 ms) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (14 ms) 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -163059,13 +163083,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.095 0.048 199.8 +68: Time: 0.016 0.008 198.7 68: (ns/day) (hour/ns) -68: Performance: 30.817 0.779 +68: Performance: 188.156 0.128 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (57 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (118 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (14 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (29 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163152,9 +163176,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.1 +68: Time: 0.017 0.009 198.8 68: (ns/day) (hour/ns) -68: Performance: 109.122 0.220 +68: Performance: 167.289 0.143 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163172,9 +163196,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.094 0.047 199.8 +68: Time: 0.013 0.007 198.4 68: (ns/day) (hour/ns) -68: Performance: 16.568 1.449 +68: Performance: 116.009 0.207 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163192,13 +163216,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.115 0.058 199.7 +68: Time: 0.012 0.006 198.3 68: (ns/day) (hour/ns) -68: Performance: 13.455 1.784 +68: Performance: 132.248 0.181 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (139 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (32 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -163283,9 +163307,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.074 0.037 199.6 +68: Time: 0.016 0.008 198.7 68: (ns/day) (hour/ns) -68: Performance: 39.879 0.602 +68: Performance: 185.147 0.130 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163303,9 +163327,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.064 0.032 199.7 +68: Time: 0.013 0.006 198.4 68: (ns/day) (hour/ns) -68: Performance: 24.317 0.987 +68: Performance: 120.689 0.199 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163323,13 +163347,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.2 +68: Time: 0.014 0.007 198.2 68: (ns/day) (hour/ns) -68: Performance: 69.899 0.343 +68: Performance: 112.438 0.213 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (105 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -163414,9 +163438,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.8 +68: Time: 0.019 0.010 199.2 68: (ns/day) (hour/ns) -68: Performance: 38.429 0.625 +68: Performance: 154.281 0.156 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163434,9 +163458,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.159 0.079 199.9 +68: Time: 0.017 0.008 199.2 68: (ns/day) (hour/ns) -68: Performance: 9.803 2.448 +68: Performance: 91.749 0.262 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163454,13 +163478,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.074 0.037 199.7 +68: Time: 0.015 0.007 198.7 68: (ns/day) (hour/ns) -68: Performance: 20.951 1.146 +68: Performance: 105.762 0.227 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (169 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (35 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -163545,9 +163569,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.5 +68: Time: 0.018 0.009 199.3 68: (ns/day) (hour/ns) -68: Performance: 98.571 0.243 +68: Performance: 164.055 0.146 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163565,9 +163589,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.070 0.035 199.7 +68: Time: 0.016 0.008 199.3 68: (ns/day) (hour/ns) -68: Performance: 22.257 1.078 +68: Performance: 96.150 0.250 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -163585,13 +163609,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.164 0.082 199.8 +68: Time: 0.022 0.011 198.9 68: (ns/day) (hour/ns) -68: Performance: 9.466 2.535 +68: Performance: 71.749 0.334 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (149 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (38 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -163661,9 +163685,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.064 0.032 199.6 +68: Time: 0.022 0.011 199.1 68: (ns/day) (hour/ns) -68: Performance: 45.765 0.524 +68: Performance: 133.453 0.180 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163680,9 +163704,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.4 +68: Time: 0.017 0.009 199.0 68: (ns/day) (hour/ns) -68: Performance: 62.253 0.386 +68: Performance: 88.433 0.271 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163699,13 +163723,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.035 199.5 +68: Time: 0.012 0.006 198.7 68: (ns/day) (hour/ns) -68: Performance: 21.912 1.095 +68: Performance: 133.095 0.180 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (103 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (36 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -163777,9 +163801,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.113 0.057 199.8 +68: Time: 0.023 0.012 199.2 68: (ns/day) (hour/ns) -68: Performance: 25.965 0.924 +68: Performance: 125.481 0.191 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -163798,9 +163822,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.062 0.031 199.7 +68: Time: 0.015 0.007 199.0 68: (ns/day) (hour/ns) -68: Performance: 25.120 0.955 +68: Performance: 105.594 0.227 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 @@ -163819,13 +163843,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 0.012 0.006 198.7 68: (ns/day) (hour/ns) -68: Performance: 21.621 1.110 +68: Performance: 132.114 0.182 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (145 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (35 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -163899,9 +163923,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.0 +68: Time: 0.014 0.007 198.8 68: (ns/day) (hour/ns) -68: Performance: 149.120 0.161 +68: Performance: 214.386 0.112 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163918,9 +163942,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.7 +68: Time: 0.029 0.015 199.3 68: (ns/day) (hour/ns) -68: Performance: 29.627 0.810 +68: Performance: 53.485 0.449 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -163937,13 +163961,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.059 0.030 199.6 +68: Time: 0.011 0.006 198.3 68: (ns/day) (hour/ns) -68: Performance: 26.273 0.913 +68: Performance: 135.303 0.177 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (185 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (37 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -164019,9 +164043,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.129 0.065 199.9 +68: Time: 0.014 0.007 198.7 68: (ns/day) (hour/ns) -68: Performance: 22.729 1.056 +68: Performance: 207.260 0.116 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -164040,9 +164064,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.019 199.6 +68: Time: 0.012 0.006 198.5 68: (ns/day) (hour/ns) -68: Performance: 40.181 0.597 +68: Performance: 129.347 0.186 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -164061,13 +164085,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.087 0.044 199.8 +68: Time: 0.015 0.008 198.9 68: (ns/day) (hour/ns) -68: Performance: 17.835 1.346 +68: Performance: 99.960 0.240 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (147 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (31 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -164172,9 +164196,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.085 0.042 199.7 +68: Time: 0.016 0.008 198.6 68: (ns/day) (hour/ns) -68: Performance: 34.696 0.692 +68: Performance: 183.095 0.131 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164192,9 +164216,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.7 +68: Time: 0.013 0.006 198.3 68: (ns/day) (hour/ns) -68: Performance: 12.497 1.920 +68: Performance: 121.105 0.198 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164212,13 +164236,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.180 0.090 199.9 +68: Time: 0.013 0.006 198.4 68: (ns/day) (hour/ns) -68: Performance: 8.627 2.782 +68: Performance: 123.145 0.195 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (214 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (31 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -164323,9 +164347,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.3 +68: Time: 0.013 0.007 198.4 68: (ns/day) (hour/ns) -68: Performance: 135.869 0.177 +68: Performance: 216.838 0.111 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164343,9 +164367,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.1 +68: Time: 0.013 0.006 198.3 68: (ns/day) (hour/ns) -68: Performance: 83.852 0.286 +68: Performance: 121.675 0.197 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164363,13 +164387,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.6 +68: Time: 0.014 0.007 198.3 68: (ns/day) (hour/ns) -68: Performance: 23.539 1.020 +68: Performance: 110.148 0.218 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (92 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (31 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -164474,9 +164498,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.100 0.050 199.8 +68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 29.291 0.819 +68: Performance: 158.529 0.151 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164494,9 +164518,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.035 199.8 +68: Time: 0.014 0.007 198.9 68: (ns/day) (hour/ns) -68: Performance: 21.990 1.091 +68: Performance: 114.274 0.210 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164514,13 +164538,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.051 0.026 199.5 +68: Time: 0.013 0.007 198.0 68: (ns/day) (hour/ns) -68: Performance: 30.205 0.795 +68: Performance: 119.033 0.202 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (131 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (33 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -164625,9 +164649,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.159 0.080 199.9 +68: Time: 0.016 0.008 199.0 68: (ns/day) (hour/ns) -68: Performance: 18.468 1.300 +68: Performance: 179.803 0.133 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164645,9 +164669,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.106 0.053 199.8 +68: Time: 0.014 0.007 198.9 68: (ns/day) (hour/ns) -68: Performance: 14.647 1.639 +68: Performance: 109.815 0.219 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -164665,13 +164689,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 199.1 +68: Time: 0.013 0.007 198.4 68: (ns/day) (hour/ns) -68: Performance: 74.422 0.322 +68: Performance: 116.657 0.206 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (174 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (32 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -164759,9 +164783,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.5 +68: Time: 0.013 0.007 198.5 68: (ns/day) (hour/ns) -68: Performance: 157.624 0.152 +68: Performance: 219.731 0.109 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -164778,9 +164802,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.096 0.048 199.8 +68: Time: 0.011 0.006 198.9 68: (ns/day) (hour/ns) -68: Performance: 16.128 1.488 +68: Performance: 135.113 0.178 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -164797,13 +164821,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.137 0.069 199.8 +68: Time: 0.011 0.006 198.8 68: (ns/day) (hour/ns) -68: Performance: 11.326 2.119 +68: Performance: 136.917 0.175 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (148 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (28 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -164893,9 +164917,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.048 0.024 199.5 +68: Time: 0.027 0.014 199.3 68: (ns/day) (hour/ns) -68: Performance: 60.862 0.394 +68: Performance: 107.705 0.223 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -164914,9 +164938,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.017 0.009 199.2 +68: Time: 0.015 0.007 199.1 68: (ns/day) (hour/ns) -68: Performance: 89.697 0.268 +68: Performance: 105.070 0.228 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 @@ -164935,13 +164959,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.079 0.040 199.8 +68: Time: 0.035 0.018 199.5 68: (ns/day) (hour/ns) -68: Performance: 19.554 1.227 +68: Performance: 43.755 0.549 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (92 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (52 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -165033,9 +165057,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.051 0.025 199.8 +68: Time: 0.019 0.010 199.4 68: (ns/day) (hour/ns) -68: Performance: 57.813 0.415 +68: Performance: 151.888 0.158 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -165052,9 +165076,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.019 199.7 +68: Time: 0.014 0.007 199.2 68: (ns/day) (hour/ns) -68: Performance: 42.021 0.571 +68: Performance: 109.222 0.220 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -165071,13 +165095,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.340 0.170 199.9 +68: Time: 0.012 0.006 199.2 68: (ns/day) (hour/ns) -68: Performance: 4.575 5.245 +68: Performance: 124.684 0.192 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (228 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (33 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -165171,9 +165195,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.128 0.064 199.9 +68: Time: 0.012 0.006 199.1 68: (ns/day) (hour/ns) -68: Performance: 23.016 1.043 +68: Performance: 236.764 0.101 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -165192,9 +165216,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 199.8 +68: Time: 0.012 0.006 198.8 68: (ns/day) (hour/ns) -68: Performance: 31.648 0.758 +68: Performance: 126.680 0.189 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 @@ -165213,13 +165237,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.073 0.037 199.8 +68: Time: 0.013 0.007 199.1 68: (ns/day) (hour/ns) -68: Performance: 21.190 1.133 +68: Performance: 118.989 0.202 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (146 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (29 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -165370,9 +165394,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.014 199.3 +68: Time: 0.018 0.009 198.9 68: (ns/day) (hour/ns) -68: Performance: 101.660 0.236 +68: Performance: 164.195 0.146 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165392,9 +165416,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.155 0.078 199.8 +68: Time: 0.028 0.014 199.2 68: (ns/day) (hour/ns) -68: Performance: 10.032 2.392 +68: Performance: 54.470 0.441 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165414,13 +165438,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.4 +68: Time: 0.014 0.007 198.7 68: (ns/day) (hour/ns) -68: Performance: 48.760 0.492 +68: Performance: 110.037 0.218 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (165 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (59 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -165571,9 +165595,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.070 0.035 199.6 +68: Time: 0.097 0.049 199.7 68: (ns/day) (hour/ns) -68: Performance: 42.020 0.571 +68: Performance: 30.129 0.797 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165593,9 +165617,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.105 0.052 199.8 +68: Time: 0.020 0.010 199.1 68: (ns/day) (hour/ns) -68: Performance: 14.825 1.619 +68: Performance: 76.779 0.313 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165615,13 +165639,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.145 0.072 199.9 +68: Time: 0.040 0.020 199.5 68: (ns/day) (hour/ns) -68: Performance: 10.735 2.236 +68: Performance: 39.233 0.612 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (198 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (109 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -165772,9 +165796,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.068 0.034 199.7 +68: Time: 0.049 0.025 199.4 68: (ns/day) (hour/ns) -68: Performance: 42.895 0.560 +68: Performance: 59.905 0.401 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165794,9 +165818,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 199.0 +68: Time: 0.014 0.007 198.8 68: (ns/day) (hour/ns) -68: Performance: 84.904 0.283 +68: Performance: 110.619 0.217 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165816,13 +165840,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.176 0.088 199.9 +68: Time: 0.015 0.008 198.7 68: (ns/day) (hour/ns) -68: Performance: 8.850 2.712 +68: Performance: 100.270 0.239 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (177 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (64 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -165973,9 +165997,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.205 0.103 199.9 +68: Time: 0.017 0.008 198.5 68: (ns/day) (hour/ns) -68: Performance: 14.311 1.677 +68: Performance: 174.161 0.138 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -165995,9 +166019,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.354 0.177 199.9 +68: Time: 0.015 0.007 198.9 68: (ns/day) (hour/ns) -68: Performance: 4.395 5.461 +68: Performance: 106.609 0.225 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166017,13 +166041,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 199.1 +68: Time: 0.016 0.008 198.9 68: (ns/day) (hour/ns) -68: Performance: 77.138 0.311 +68: Performance: 93.778 0.256 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (387 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (48 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -166157,9 +166181,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.028 199.4 +68: Time: 0.024 0.012 199.3 68: (ns/day) (hour/ns) -68: Performance: 52.905 0.454 +68: Performance: 121.958 0.197 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166178,9 +166202,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.067 0.034 199.7 +68: Time: 0.013 0.007 198.9 68: (ns/day) (hour/ns) -68: Performance: 23.006 1.043 +68: Performance: 114.793 0.209 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166199,13 +166223,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.2 +68: Time: 0.015 0.008 199.0 68: (ns/day) (hour/ns) -68: Performance: 67.276 0.357 +68: Performance: 102.193 0.235 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (129 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (76 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -166341,9 +166365,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.088 0.044 199.6 +68: Time: 0.017 0.008 199.0 68: (ns/day) (hour/ns) -68: Performance: 33.268 0.721 +68: Performance: 174.759 0.137 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 @@ -166364,9 +166388,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.3 +68: Time: 0.013 0.007 198.8 68: (ns/day) (hour/ns) -68: Performance: 56.517 0.425 +68: Performance: 115.660 0.208 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 @@ -166387,13 +166411,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.149 0.075 199.9 +68: Time: 0.361 0.180 199.9 68: (ns/day) (hour/ns) -68: Performance: 10.432 2.301 +68: Performance: 4.311 5.567 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (270 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (326 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -166531,9 +166555,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 199.0 +68: Time: 0.018 0.009 198.6 68: (ns/day) (hour/ns) -68: Performance: 137.759 0.174 +68: Performance: 159.250 0.151 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166552,9 +166576,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.039 0.020 199.5 +68: Time: 0.015 0.007 199.0 68: (ns/day) (hour/ns) -68: Performance: 39.678 0.605 +68: Performance: 106.196 0.226 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -166573,13 +166597,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.125 0.062 199.8 +68: Time: 0.084 0.042 199.8 68: (ns/day) (hour/ns) -68: Performance: 12.453 1.927 +68: Performance: 18.499 1.297 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (144 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (105 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -166719,9 +166743,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.3 +68: Time: 0.649 0.325 199.9 68: (ns/day) (hour/ns) -68: Performance: 99.649 0.241 +68: Performance: 4.523 5.306 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -166742,9 +166766,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.171 0.086 199.9 +68: Time: 0.412 0.206 199.9 68: (ns/day) (hour/ns) -68: Performance: 9.082 2.643 +68: Performance: 3.772 6.363 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 @@ -166765,14 +166789,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.126 0.063 199.8 +68: Time: 0.572 0.286 200.0 68: (ns/day) (hour/ns) -68: Performance: 12.338 1.945 +68: Performance: 2.721 8.822 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (236 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (4085 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (888 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2233 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -166891,9 +166915,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.124 0.062 199.8 +68: Time: 0.022 0.011 198.1 68: (ns/day) (hour/ns) -68: Performance: 23.706 1.012 +68: Performance: 131.074 0.183 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166911,9 +166935,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 198.9 +68: Time: 0.018 0.009 197.8 68: (ns/day) (hour/ns) -68: Performance: 48.929 0.491 +68: Performance: 85.364 0.281 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -166931,13 +166955,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.0 +68: Time: 0.018 0.009 198.2 68: (ns/day) (hour/ns) -68: Performance: 48.503 0.495 +68: Performance: 83.755 0.287 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (131 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (59 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -167054,9 +167078,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.102 0.051 199.7 +68: Time: 0.024 0.012 198.1 68: (ns/day) (hour/ns) -68: Performance: 28.705 0.836 +68: Performance: 119.879 0.200 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167074,9 +167098,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.016 198.8 +68: Time: 0.022 0.011 198.1 68: (ns/day) (hour/ns) -68: Performance: 47.560 0.505 +68: Performance: 69.901 0.343 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167094,13 +167118,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.076 0.038 199.6 +68: Time: 0.022 0.011 198.6 68: (ns/day) (hour/ns) -68: Performance: 20.510 1.170 +68: Performance: 69.495 0.345 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (139 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (62 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -167217,9 +167241,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.066 0.033 199.7 +68: Time: 0.027 0.014 199.3 68: (ns/day) (hour/ns) -68: Performance: 44.699 0.537 +68: Performance: 108.608 0.221 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167237,9 +167261,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.023 199.6 +68: Time: 0.026 0.013 199.1 68: (ns/day) (hour/ns) -68: Performance: 33.217 0.723 +68: Performance: 59.066 0.406 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167257,13 +167281,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.064 0.032 199.4 +68: Time: 0.026 0.013 198.6 68: (ns/day) (hour/ns) -68: Performance: 24.159 0.993 +68: Performance: 58.809 0.408 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (139 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (70 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -167380,9 +167404,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.108 0.054 199.8 +68: Time: 0.689 0.345 200.0 68: (ns/day) (hour/ns) -68: Performance: 27.289 0.879 +68: Performance: 4.262 5.631 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167400,9 +167424,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.407 0.704 200.0 +68: Time: 0.025 0.012 199.2 68: (ns/day) (hour/ns) -68: Performance: 1.105 21.718 +68: Performance: 62.575 0.384 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -167420,13 +167444,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.115 0.058 199.7 +68: Time: 0.023 0.012 198.4 68: (ns/day) (hour/ns) -68: Performance: 13.448 1.785 +68: Performance: 67.299 0.357 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (847 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (397 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -167526,9 +167550,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.023 199.2 +68: Time: 0.018 0.009 197.8 68: (ns/day) (hour/ns) -68: Performance: 64.431 0.372 +68: Performance: 158.684 0.151 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167545,9 +167569,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.059 0.030 199.3 +68: Time: 0.019 0.009 197.8 68: (ns/day) (hour/ns) -68: Performance: 26.338 0.911 +68: Performance: 82.754 0.290 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167564,13 +167588,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.104 0.052 199.7 +68: Time: 0.032 0.016 199.1 68: (ns/day) (hour/ns) -68: Performance: 14.976 1.603 +68: Performance: 47.918 0.501 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (158 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (82 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -167672,9 +167696,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.129 0.065 199.7 +68: Time: 0.023 0.012 198.2 68: (ns/day) (hour/ns) -68: Performance: 22.680 1.058 +68: Performance: 124.623 0.193 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -167693,9 +167717,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.044 0.022 199.2 +68: Time: 0.022 0.011 197.9 68: (ns/day) (hour/ns) -68: Performance: 35.102 0.684 +68: Performance: 71.385 0.336 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 @@ -167714,13 +167738,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.4 +68: Time: 0.019 0.010 198.5 68: (ns/day) (hour/ns) -68: Performance: 38.969 0.616 +68: Performance: 79.724 0.301 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (259 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (181 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -167824,9 +167848,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.061 0.031 199.6 +68: Time: 0.029 0.014 198.5 68: (ns/day) (hour/ns) -68: Performance: 47.997 0.500 +68: Performance: 102.149 0.235 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167843,9 +167867,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.018 199.0 +68: Time: 0.019 0.010 198.0 68: (ns/day) (hour/ns) -68: Performance: 42.305 0.567 +68: Performance: 81.214 0.296 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -167862,13 +167886,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.4 +68: Time: 0.019 0.010 198.5 68: (ns/day) (hour/ns) -68: Performance: 29.792 0.806 +68: Performance: 80.374 0.299 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (122 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (75 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -167974,9 +167998,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.046 0.023 199.4 +68: Time: 0.025 0.012 198.0 68: (ns/day) (hour/ns) -68: Performance: 63.768 0.376 +68: Performance: 117.539 0.204 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -167995,9 +168019,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.021 198.9 +68: Time: 0.020 0.010 198.0 68: (ns/day) (hour/ns) -68: Performance: 36.214 0.663 +68: Performance: 76.857 0.312 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 @@ -168016,14 +168040,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 198.8 +68: Time: 0.022 0.011 198.7 68: (ns/day) (hour/ns) -68: Performance: 62.734 0.383 +68: Performance: 69.911 0.343 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (111 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1910 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (83 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1013 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -168099,9 +168123,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 198.9 +68: Time: 0.054 0.027 199.4 68: (ns/day) (hour/ns) -68: Performance: 105.729 0.227 +68: Performance: 53.809 0.446 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168118,9 +168142,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 199.3 +68: Time: 0.024 0.012 199.0 68: (ns/day) (hour/ns) -68: Performance: 40.632 0.591 +68: Performance: 65.273 0.368 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168137,13 +168161,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.009 198.3 +68: Time: 0.040 0.020 199.4 68: (ns/day) (hour/ns) -68: Performance: 82.025 0.293 +68: Performance: 39.157 0.613 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (59 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (78 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -168219,9 +168243,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.992 0.496 200.0 +68: Time: 0.020 0.010 198.5 68: (ns/day) (hour/ns) -68: Performance: 2.960 8.109 +68: Performance: 148.987 0.161 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168240,9 +168264,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 198.5 +68: Time: 0.012 0.006 198.5 68: (ns/day) (hour/ns) -68: Performance: 79.421 0.302 +68: Performance: 124.813 0.192 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168261,13 +168285,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.028 199.5 +68: Time: 0.011 0.006 197.9 68: (ns/day) (hour/ns) -68: Performance: 28.018 0.857 +68: Performance: 133.871 0.179 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (738 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -168351,9 +168375,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.6 +68: Time: 0.018 0.009 198.4 68: (ns/day) (hour/ns) -68: Performance: 98.398 0.244 +68: Performance: 159.028 0.151 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168370,9 +168394,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.0 +68: Time: 0.012 0.006 198.2 68: (ns/day) (hour/ns) -68: Performance: 64.816 0.370 +68: Performance: 124.522 0.193 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168389,13 +168413,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.043 0.022 199.6 +68: Time: 0.013 0.007 197.9 68: (ns/day) (hour/ns) -68: Performance: 35.772 0.671 +68: Performance: 114.886 0.209 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (63 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (34 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -168481,9 +168505,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.078 0.039 199.7 +68: Time: 0.023 0.011 198.6 68: (ns/day) (hour/ns) -68: Performance: 37.623 0.638 +68: Performance: 129.528 0.185 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168502,9 +168526,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.014 199.4 +68: Time: 0.020 0.010 198.8 68: (ns/day) (hour/ns) -68: Performance: 56.739 0.423 +68: Performance: 76.036 0.316 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168523,13 +168547,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.028 0.014 199.0 +68: Time: 0.013 0.007 198.1 68: (ns/day) (hour/ns) -68: Performance: 55.608 0.432 +68: Performance: 114.462 0.210 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (83 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (42 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -168603,9 +168627,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.032 199.8 +68: Time: 0.021 0.010 198.9 68: (ns/day) (hour/ns) -68: Performance: 45.395 0.529 +68: Performance: 140.862 0.170 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168622,9 +168646,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.7 +68: Time: 0.027 0.014 199.2 68: (ns/day) (hour/ns) -68: Performance: 52.228 0.460 +68: Performance: 57.331 0.419 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168641,13 +168665,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.5 +68: Time: 0.020 0.010 198.8 68: (ns/day) (hour/ns) -68: Performance: 52.061 0.461 +68: Performance: 76.460 0.314 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (137 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (428 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -168723,9 +168747,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.125 0.063 199.8 +68: Time: 0.017 0.009 198.7 68: (ns/day) (hour/ns) -68: Performance: 23.485 1.022 +68: Performance: 168.221 0.143 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168744,9 +168768,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.097 0.049 199.8 +68: Time: 0.018 0.009 198.8 68: (ns/day) (hour/ns) -68: Performance: 15.958 1.504 +68: Performance: 84.994 0.282 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168765,13 +168789,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.156 0.078 199.8 +68: Time: 0.015 0.008 198.1 68: (ns/day) (hour/ns) -68: Performance: 9.946 2.413 +68: Performance: 99.700 0.241 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (211 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (39 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -168845,9 +168869,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.047 0.023 199.7 +68: Time: 0.031 0.015 199.2 68: (ns/day) (hour/ns) -68: Performance: 62.502 0.384 +68: Performance: 95.794 0.251 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168864,9 +168888,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.033 0.017 199.5 +68: Time: 0.018 0.009 199.0 68: (ns/day) (hour/ns) -68: Performance: 47.116 0.509 +68: Performance: 86.776 0.277 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -168883,13 +168907,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.029 0.015 199.0 +68: Time: 0.018 0.009 198.4 68: (ns/day) (hour/ns) -68: Performance: 53.271 0.451 +68: Performance: 85.734 0.280 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (76 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (47 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -168965,9 +168989,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.030 0.015 199.6 +68: Time: 0.023 0.011 199.0 68: (ns/day) (hour/ns) -68: Performance: 98.628 0.243 +68: Performance: 129.112 0.186 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -168986,9 +169010,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.040 0.020 199.5 +68: Time: 0.022 0.011 199.1 68: (ns/day) (hour/ns) -68: Performance: 38.750 0.619 +68: Performance: 70.174 0.342 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 @@ -169007,14 +169031,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.019 0.010 199.2 +68: Time: 0.019 0.009 198.8 68: (ns/day) (hour/ns) -68: Performance: 80.788 0.297 +68: Performance: 82.042 0.293 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (79 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (1450 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (46 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (751 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169101,9 +169125,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.253 0.627 200.0 +68: Time: 0.016 0.008 198.2 68: (ns/day) (hour/ns) -68: Performance: 2.344 10.240 +68: Performance: 185.588 0.129 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169121,9 +169145,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.027 0.013 199.3 +68: Time: 0.015 0.007 198.8 68: (ns/day) (hour/ns) -68: Performance: 58.004 0.414 +68: Performance: 104.151 0.230 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169141,13 +169165,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.011 199.2 +68: Time: 0.014 0.007 198.8 68: (ns/day) (hour/ns) -68: Performance: 67.854 0.354 +68: Performance: 111.638 0.215 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (674 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (35 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169232,9 +169256,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.031 0.016 199.1 +68: Time: 0.021 0.011 199.1 68: (ns/day) (hour/ns) -68: Performance: 92.975 0.258 +68: Performance: 138.096 0.174 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169252,9 +169276,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 199.6 +68: Time: 0.023 0.012 199.4 68: (ns/day) (hour/ns) -68: Performance: 64.147 0.374 +68: Performance: 66.720 0.360 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -169272,14 +169296,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.024 0.012 198.8 +68: Time: 0.024 0.012 199.0 68: (ns/day) (hour/ns) -68: Performance: 63.191 0.380 +68: Performance: 65.245 0.368 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (250 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (924 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (46 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (81 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169355,9 +169379,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.1 +68: Time: 0.015 0.008 198.2 68: (ns/day) (hour/ns) -68: Performance: 141.998 0.169 +68: Performance: 190.860 0.126 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169374,9 +169398,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.2 +68: Time: 0.015 0.008 198.5 68: (ns/day) (hour/ns) -68: Performance: 78.386 0.306 +68: Performance: 101.899 0.236 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169393,13 +169417,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.010 198.5 +68: Time: 0.014 0.007 198.5 68: (ns/day) (hour/ns) -68: Performance: 74.736 0.321 +68: Performance: 111.363 0.216 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (54 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (35 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169473,9 +169497,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.118 0.059 199.7 +68: Time: 0.014 0.007 198.1 68: (ns/day) (hour/ns) -68: Performance: 24.879 0.965 +68: Performance: 202.385 0.119 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169492,9 +169516,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.049 0.025 199.5 +68: Time: 0.016 0.008 198.9 68: (ns/day) (hour/ns) -68: Performance: 31.599 0.760 +68: Performance: 96.331 0.249 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169511,13 +169535,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.018 0.009 198.3 +68: Time: 0.015 0.008 199.0 68: (ns/day) (hour/ns) -68: Performance: 87.379 0.275 +68: Performance: 103.264 0.232 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (108 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -169601,9 +169625,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.381 0.191 199.9 +68: Time: 0.014 0.007 198.4 68: (ns/day) (hour/ns) -68: Performance: 7.705 3.115 +68: Performance: 209.865 0.114 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169620,9 +169644,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.026 0.013 198.7 +68: Time: 0.013 0.006 198.9 68: (ns/day) (hour/ns) -68: Performance: 60.129 0.399 +68: Performance: 123.485 0.194 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169639,13 +169663,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.038 0.019 199.1 +68: Time: 0.013 0.007 198.9 68: (ns/day) (hour/ns) -68: Performance: 40.515 0.592 +68: Performance: 115.320 0.208 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (346 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (31 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -169729,9 +169753,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.020 0.010 198.9 +68: Time: 0.014 0.007 198.4 68: (ns/day) (hour/ns) -68: Performance: 149.820 0.160 +68: Performance: 214.014 0.112 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169748,9 +169772,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 199.0 +68: Time: 0.014 0.007 198.8 68: (ns/day) (hour/ns) -68: Performance: 69.613 0.345 +68: Performance: 111.022 0.216 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169767,13 +169791,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.032 0.016 199.2 +68: Time: 0.015 0.007 199.1 68: (ns/day) (hour/ns) -68: Performance: 49.138 0.488 +68: Performance: 103.823 0.231 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (59 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (32 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -169847,9 +169871,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 199.0 +68: Time: 0.020 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 125.226 0.192 +68: Performance: 149.362 0.161 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169866,9 +169890,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.046 199.8 +68: Time: 0.020 0.010 199.4 68: (ns/day) (hour/ns) -68: Performance: 17.075 1.406 +68: Performance: 78.484 0.306 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169885,13 +169909,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.037 0.018 198.8 +68: Time: 0.018 0.009 199.0 68: (ns/day) (hour/ns) -68: Performance: 42.297 0.567 +68: Performance: 87.529 0.274 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (92 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (40 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -169965,9 +169989,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.7 +68: Time: 0.019 0.010 199.3 68: (ns/day) (hour/ns) -68: Performance: 56.189 0.427 +68: Performance: 151.407 0.159 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -169984,9 +170008,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 5.237 2.618 200.0 +68: Time: 0.021 0.011 199.4 68: (ns/day) (hour/ns) -68: Performance: 0.297 80.813 +68: Performance: 73.455 0.327 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170003,13 +170027,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 4.028 2.014 200.0 +68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 0.386 62.156 +68: Performance: 88.366 0.272 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (4720 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (41 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -170085,9 +170109,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.151 0.075 199.8 +68: Time: 0.017 0.009 199.2 68: (ns/day) (hour/ns) -68: Performance: 19.466 1.233 +68: Performance: 168.483 0.142 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170104,9 +170128,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.025 0.012 199.6 +68: Time: 0.018 0.009 199.4 68: (ns/day) (hour/ns) -68: Performance: 62.413 0.385 +68: Performance: 86.911 0.276 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170123,14 +170147,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.027 199.7 +68: Time: 0.016 0.008 198.9 68: (ns/day) (hour/ns) -68: Performance: 28.326 0.847 +68: Performance: 98.131 0.245 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (164 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (5547 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (37 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (253 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170214,9 +170238,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.053 0.027 199.5 +68: Time: 0.021 0.010 199.0 68: (ns/day) (hour/ns) -68: Performance: 54.962 0.437 +68: Performance: 142.251 0.169 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170233,9 +170257,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.045 0.022 199.5 +68: Time: 0.018 0.009 199.3 68: (ns/day) (hour/ns) -68: Performance: 34.608 0.693 +68: Performance: 86.505 0.277 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170252,14 +170276,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.052 0.026 199.1 +68: Time: 0.041 0.021 199.2 68: (ns/day) (hour/ns) -68: Performance: 29.978 0.801 +68: Performance: 37.403 0.642 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (126 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (126 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (52 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (52 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170364,9 +170388,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.065 0.033 199.3 +68: Time: 0.023 0.012 198.5 68: (ns/day) (hour/ns) -68: Performance: 44.922 0.534 +68: Performance: 125.976 0.191 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170384,9 +170408,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.117 0.059 199.7 +68: Time: 0.029 0.015 199.2 68: (ns/day) (hour/ns) -68: Performance: 13.247 1.812 +68: Performance: 53.185 0.451 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170404,13 +170428,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.109 0.054 199.7 +68: Time: 0.020 0.010 198.4 68: (ns/day) (hour/ns) -68: Performance: 14.278 1.681 +68: Performance: 76.971 0.312 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (205 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (52 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -170513,9 +170537,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.7 +68: Time: 0.025 0.013 199.1 68: (ns/day) (hour/ns) -68: Performance: 40.640 0.591 +68: Performance: 114.994 0.209 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170533,9 +170557,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.091 0.046 199.8 +68: Time: 0.027 0.014 199.3 68: (ns/day) (hour/ns) -68: Performance: 17.007 1.411 +68: Performance: 57.548 0.417 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used @@ -170553,18 +170577,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 5.416 2.708 200.0 +68: Time: 0.024 0.012 199.1 68: (ns/day) (hour/ns) -68: Performance: 0.287 83.579 +68: Performance: 64.863 0.370 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (2820 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (3025 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (52 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (105 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -17367554 +68: Setting the AWH bias MC random seed to 1073733041 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170595,7 +170619,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -1698840577 +68: Setting the AWH bias MC random seed to -740503678 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170680,9 +170704,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.042 0.021 198.9 +68: Time: 0.032 0.016 198.1 68: (ns/day) (hour/ns) -68: Performance: 68.969 0.348 +68: Performance: 91.934 0.261 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170699,9 +170723,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.074 0.038 193.4 +68: Time: 0.037 0.019 198.6 68: (ns/day) (hour/ns) -68: Performance: 20.208 1.188 +68: Performance: 41.534 0.578 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170718,15 +170742,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.055 0.028 198.8 +68: Time: 0.037 0.019 198.9 68: (ns/day) (hour/ns) -68: Performance: 27.911 0.860 +68: Performance: 41.954 0.572 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (161 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (100 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -447222817 +68: Setting the AWH bias MC random seed to 1993797563 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170757,7 +170781,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 528366335 +68: Setting the AWH bias MC random seed to -8945730 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170842,9 +170866,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.349 0.675 200.0 +68: Time: 0.030 0.015 198.1 68: (ns/day) (hour/ns) -68: Performance: 2.177 11.023 +68: Performance: 98.216 0.244 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170861,9 +170885,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.034 0.017 198.3 +68: Time: 0.041 0.021 198.7 68: (ns/day) (hour/ns) -68: Performance: 45.265 0.530 +68: Performance: 37.540 0.639 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -170880,14 +170904,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.072 0.036 199.4 +68: Time: 0.032 0.016 198.7 68: (ns/day) (hour/ns) -68: Performance: 21.419 1.121 +68: Performance: 48.152 0.498 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (794 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (956 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (86 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (187 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170985,9 +171009,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.854 1.427 200.0 +68: Time: 0.030 0.015 199.4 68: (ns/day) (hour/ns) -68: Performance: 1.029 23.317 +68: Performance: 97.127 0.247 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -171004,9 +171028,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.883 1.441 200.0 +68: Time: 0.029 0.015 199.3 68: (ns/day) (hour/ns) -68: Performance: 0.539 44.486 +68: Performance: 53.289 0.450 68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread @@ -171023,14 +171047,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.329 0.164 199.8 +68: Time: 0.036 0.018 198.4 68: (ns/day) (hour/ns) -68: Performance: 4.730 5.074 +68: Performance: 43.189 0.556 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (3174 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (3174 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (90 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (90 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -171062,7 +171086,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1452155721 +68: Setting the LD random seed to -5247189 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171089,11 +171113,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 2.359 1.179 200.0 +68: Time: 0.010 0.005 196.7 68: (ns/day) (hour/ns) -68: Performance: 0.147 163.806 +68: Performance: 33.086 0.725 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (1354 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (12 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -171123,7 +171147,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -402657550 +68: Setting the LD random seed to -1084227593 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171150,11 +171174,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.050 0.025 199.6 +68: Time: 0.013 0.007 198.9 68: (ns/day) (hour/ns) -68: Performance: 6.838 3.510 +68: Performance: 25.819 0.930 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (35 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (14 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -171190,7 +171214,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -277348357 +68: Setting the LD random seed to -21240833 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -171217,17 +171241,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 1.549 0.774 200.0 +68: Time: 0.010 0.005 197.7 68: (ns/day) (hour/ns) -68: Performance: 0.223 107.564 +68: Performance: 33.315 0.720 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (782 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (2171 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (11 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (38 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (24440 ms total) +68: [==========] 76 tests from 13 test suites ran. (6632 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 24.46 sec +68/92 Test #68: MdrunIOTests .............................. Passed 6.65 sec test 69 Start 69: MdrunTestsOneRank @@ -171279,7 +171303,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to 1574943739 +69: Setting the LD random seed to 1870198735 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171323,13 +171347,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 31 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.572 0.286 199.9 +69: Time: 0.314 0.157 199.9 69: (ns/day) (hour/ns) -69: Performance: 4.531 5.297 +69: Performance: 8.247 2.910 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -171355,15 +171379,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.315 0.157 199.9 +69: Time: 0.231 0.116 199.9 69: (ns/day) (hour/ns) -69: Performance: 8.231 2.916 -69: [ OK ] CompelTest.SwapCanRun (1127 ms) -69: [----------] 1 test from CompelTest (1127 ms total) +69: Performance: 11.211 2.141 +69: [ OK ] CompelTest.SwapCanRun (662 ms) +69: [----------] 1 test from CompelTest (662 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -171406,14 +171430,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 184.1 +69: Time: 0.001 0.000 177.0 69: (ns/day) (hour/ns) -69: Performance: 306.589 0.078 -69: Setting the LD random seed to -1342443269 +69: Performance: 271.046 0.089 +69: Setting the LD random seed to -1883308161 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171422,7 +171446,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (10 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -171463,14 +171487,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.9 +69: Time: 0.000 0.000 184.6 69: (ns/day) (hour/ns) -69: Performance: 331.553 0.072 -69: Setting the LD random seed to -117574705 +69: Performance: 335.855 0.071 +69: Setting the LD random seed to -80315809 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171479,7 +171503,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (13 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -171520,14 +171544,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.6 +69: Time: 0.000 0.000 185.1 69: (ns/day) (hour/ns) -69: Performance: 310.529 0.077 -69: Setting the LD random seed to -445661194 +69: Performance: 336.479 0.071 +69: Setting the LD random seed to 1869545215 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171536,7 +171560,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalAngleWorks (9 ms) +69: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -171577,14 +171601,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.5 +69: Time: 0.000 0.000 184.7 69: (ns/day) (hour/ns) -69: Performance: 295.104 0.081 -69: Setting the LD random seed to -1075069475 +69: Performance: 333.998 0.072 +69: Setting the LD random seed to -218372098 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171593,7 +171617,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (16 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -171634,14 +171658,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.6 +69: Time: 0.000 0.000 185.3 69: (ns/day) (hour/ns) -69: Performance: 344.475 0.070 -69: Setting the LD random seed to 2079422570 +69: Performance: 321.551 0.075 +69: Setting the LD random seed to -168364805 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171650,7 +171674,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (7 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -171695,10 +171719,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.0 +69: Time: 0.001 0.000 184.7 69: (ns/day) (hour/ns) -69: Performance: 299.000 0.080 -69: Setting the LD random seed to -881332490 +69: Performance: 308.415 0.078 +69: Setting the LD random seed to 1306525535 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171707,8 +171731,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (18 ms) -69: [----------] 6 tests from BondedInteractionsTest (76 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +69: [----------] 6 tests from BondedInteractionsTest (37 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -171744,26 +171768,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 25 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 163.8 +69: Time: 0.000 0.000 163.3 69: (ns/day) (hour/ns) -69: Performance: 607.524 0.040 +69: Performance: 655.906 0.037 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1946091259 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1120993602 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -275382307 +69: Setting gen_seed to -361956867 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (236 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (6 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -171792,7 +171816,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to 373981110 +69: Setting the LD random seed to -29382690 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171813,12 +171837,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.984 0.492 200.0 +69: Time: 0.086 0.043 199.6 69: (ns/day) (hour/ns) -69: Performance: 7.376 3.254 +69: Performance: 84.649 0.284 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1134 ms) -69: [----------] 2 tests from BoxDeformationTest (1371 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (347 ms) +69: [----------] 2 tests from BoxDeformationTest (354 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -171868,7 +171892,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -576192515 +69: Setting the LD random seed to -809517089 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171907,13 +171931,16 @@ 69: 69: Writing final coordinates. 69: +69: NOTE: 10 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.426 0.213 199.9 +69: Time: 0.372 0.186 199.9 69: (ns/day) (hour/ns) -69: Performance: 8.914 2.693 +69: Performance: 10.204 2.352 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (584 ms) -69: [----------] 1 test from PositionRestraintCommTest (585 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (549 ms) +69: [----------] 1 test from PositionRestraintCommTest (549 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -171952,7 +171979,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -68192419 +69: Setting the LD random seed to -34340993 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171975,9 +172002,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.175 0.088 199.8 +69: Time: 0.015 0.008 197.7 69: (ns/day) (hour/ns) -69: Performance: 4.937 4.861 +69: Performance: 57.024 0.421 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172013,7 +172040,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1291919373 +69: Setting the LD random seed to -757865635 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172036,9 +172063,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.031 0.016 199.0 +69: Time: 0.018 0.009 197.7 69: (ns/day) (hour/ns) -69: Performance: 27.814 0.863 +69: Performance: 47.725 0.503 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -172046,7 +172073,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (399 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (314 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -172083,7 +172110,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 2071887805 +69: Setting the LD random seed to -554270745 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172106,9 +172133,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 199.1 +69: Time: 0.019 0.010 198.2 69: (ns/day) (hour/ns) -69: Performance: 30.986 0.775 +69: Performance: 44.720 0.537 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172146,7 +172173,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1644462158 +69: Setting the LD random seed to -67138339 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -172169,17 +172196,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.026 0.013 199.1 +69: Time: 0.027 0.013 198.3 69: (ns/day) (hour/ns) -69: Performance: 33.706 0.712 +69: Performance: 32.175 0.746 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (67 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (467 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (55 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (369 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -172211,7 +172238,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -13045761 +69: Setting the LD random seed to -2023333986 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172228,9 +172255,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.329 0.165 199.9 +69: Time: 0.025 0.012 198.3 69: (ns/day) (hour/ns) -69: Performance: 2.625 9.142 +69: Performance: 34.965 0.686 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -172261,7 +172288,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -9316387 +69: Setting the LD random seed to -269232130 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -172278,17 +172305,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.2 +69: Time: 0.104 0.052 199.6 69: (ns/day) (hour/ns) -69: Performance: 18.103 1.326 +69: Performance: 8.304 2.890 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (208 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (208 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (80 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (80 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -172368,12 +172395,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.759 0.380 199.9 +69: Time: 0.021 0.011 198.3 69: (ns/day) (hour/ns) -69: Performance: 2.048 11.716 +69: Performance: 73.841 0.325 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (391 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (24 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -172450,12 +172477,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.1 +69: Time: 0.036 0.018 198.8 69: (ns/day) (hour/ns) -69: Performance: 83.725 0.287 +69: Performance: 42.864 0.560 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (23 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (31 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -172533,12 +172560,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.992 0.496 200.0 +69: Time: 0.015 0.007 198.5 69: (ns/day) (hour/ns) -69: Performance: 1.568 15.305 +69: Performance: 106.179 0.226 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (516 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (20 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -172616,12 +172643,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.047 0.024 199.6 +69: Time: 0.022 0.011 198.4 69: (ns/day) (hour/ns) -69: Performance: 33.001 0.727 +69: Performance: 69.842 0.344 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (40 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (23 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -172698,12 +172725,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.8 +69: Time: 0.024 0.012 197.9 69: (ns/day) (hour/ns) -69: Performance: 85.288 0.281 +69: Performance: 65.062 0.369 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (20 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (24 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -172780,12 +172807,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 199.1 +69: Time: 0.021 0.011 199.0 69: (ns/day) (hour/ns) -69: Performance: 72.367 0.332 +69: Performance: 73.863 0.325 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (25 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (27 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -172858,12 +172885,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.060 0.030 199.5 +69: Time: 0.016 0.008 197.9 69: (ns/day) (hour/ns) -69: Performance: 25.844 0.929 +69: Performance: 94.208 0.255 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (46 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (33 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -172936,12 +172963,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.6 +69: Time: 0.018 0.009 198.1 69: (ns/day) (hour/ns) -69: Performance: 32.350 0.742 +69: Performance: 84.124 0.285 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (39 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (32 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -173012,12 +173039,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.063 0.032 199.7 +69: Time: 0.016 0.008 198.5 69: (ns/day) (hour/ns) -69: Performance: 24.604 0.975 +69: Performance: 95.510 0.251 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (67 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (53 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -173088,9 +173115,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.027 0.014 199.3 +69: Time: 0.020 0.010 199.0 69: (ns/day) (hour/ns) -69: Performance: 57.051 0.421 +69: Performance: 77.254 0.311 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (48 ms) @@ -173164,13 +173191,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.076 0.038 199.7 +69: Time: 0.019 0.010 198.4 69: (ns/day) (hour/ns) -69: Performance: 20.314 1.181 +69: Performance: 81.304 0.295 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (72 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1293 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (44 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (364 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -173217,7 +173244,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1191425799 +69: Setting gen_seed to -641806977 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173226,11 +173253,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.050 0.025 199.4 +69: Time: 0.028 0.014 199.2 69: (ns/day) (hour/ns) -69: Performance: 61.528 0.390 +69: Performance: 110.520 0.217 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (34 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (19 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -173274,7 +173301,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -335630361 +69: Setting gen_seed to -541065609 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173283,11 +173310,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 199.1 +69: Time: 0.016 0.008 198.8 69: (ns/day) (hour/ns) -69: Performance: 85.651 0.280 +69: Performance: 199.145 0.121 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (27 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (12 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -173332,7 +173359,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1417809922 +69: Setting gen_seed to 1073477566 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173341,11 +173368,11 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.110 0.055 199.7 +69: Time: 0.014 0.007 198.8 69: (ns/day) (hour/ns) -69: Performance: 28.177 0.852 +69: Performance: 217.723 0.110 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (66 ms) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -173389,7 +173416,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -18910981 +69: Setting gen_seed to 2004843415 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173398,19 +173425,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.559 0.280 200.0 +69: Time: 0.018 0.009 199.0 69: (ns/day) (hour/ns) -69: Performance: 5.564 4.313 +69: Performance: 173.826 0.138 69: -69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (368 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (495 ms total) +69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (13 ms) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (56 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (5860 ms total) +69: [==========] 29 tests from 8 test suites ran. (3411 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 5.88 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 3.43 sec test 70 Start 70: MdrunTestsTwoRanks @@ -173462,7 +173489,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -104887117 +70: Setting the LD random seed to 922728447 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173509,19 +173536,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.3%. -70: The balanceable part of the MD step is 25%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.6%. +70: Average load imbalance: 0.4%. +70: The balanceable part of the MD step is 27%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.1%. 70: 70: 70: NOTE: 4 % of the run time was spent in domain decomposition, -70: 18 % of the run time was spent in pair search, +70: 26 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.603 0.151 399.7 +70: Time: 0.645 0.161 399.7 70: (ns/day) (hour/ns) -70: Performance: 8.594 2.793 +70: Performance: 8.027 2.990 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -173547,12 +173574,15 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 17 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.721 0.180 399.8 +70: Time: 0.436 0.109 399.7 70: (ns/day) (hour/ns) -70: Performance: 7.187 3.339 -70: [ OK ] CompelTest.SwapCanRun (758 ms) -70: [----------] 1 test from CompelTest (758 ms total) +70: Performance: 11.878 2.021 +70: [ OK ] CompelTest.SwapCanRun (693 ms) +70: [----------] 1 test from CompelTest (693 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -173595,15 +173625,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 17 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.000 375.9 +70: Time: 0.002 0.000 379.6 70: (ns/day) (hour/ns) -70: Performance: 205.087 0.117 -70: Setting the LD random seed to -588251286 +70: Performance: 192.504 0.125 +70: Setting the LD random seed to -1392584802 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173612,7 +173642,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (9 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -173653,15 +173683,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, +70: NOTE: 24 % of the run time was spent in domain decomposition, 70: 17 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 378.7 +70: Time: 0.002 0.000 379.5 70: (ns/day) (hour/ns) -70: Performance: 220.834 0.109 -70: Setting the LD random seed to -1476468865 +70: Performance: 209.050 0.115 +70: Setting the LD random seed to -419432457 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173670,7 +173700,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (11 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -173711,15 +173741,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 11 % of the run time was spent in domain decomposition, +70: 9 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 376.7 +70: Time: 0.002 0.001 385.0 70: (ns/day) (hour/ns) -70: Performance: 245.937 0.098 -70: Setting the LD random seed to -39338259 +70: Performance: 136.159 0.176 +70: Setting the LD random seed to -16401 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173769,15 +173799,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 17 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 378.2 +70: Time: 0.002 0.000 379.3 70: (ns/day) (hour/ns) -70: Performance: 230.527 0.104 -70: Setting the LD random seed to -102244947 +70: Performance: 215.323 0.111 +70: Setting the LD random seed to -1099974050 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173786,7 +173816,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (5 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -173827,15 +173857,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 19 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 378.5 +70: Time: 0.002 0.000 380.8 70: (ns/day) (hour/ns) -70: Performance: 245.520 0.098 -70: Setting the LD random seed to -831270123 +70: Performance: 201.103 0.119 +70: Setting the LD random seed to -167788692 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173844,7 +173874,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (28 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -173885,15 +173915,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 376.9 +70: Time: 0.002 0.000 379.5 70: (ns/day) (hour/ns) -70: Performance: 237.865 0.101 -70: Setting the LD random seed to -840109829 +70: Performance: 209.897 0.114 +70: Setting the LD random seed to 1591705337 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173902,8 +173932,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (14 ms) -70: [----------] 6 tests from BondedInteractionsTest (74 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) +70: [----------] 6 tests from BondedInteractionsTest (43 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -173939,27 +173969,27 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, -70: 24 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 20 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 330.0 +70: Time: 0.001 0.000 304.5 70: (ns/day) (hour/ns) -70: Performance: 537.667 0.045 +70: Performance: 465.944 0.052 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -142880882 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -33687126 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -1746182241 +70: Setting gen_seed to -3322481 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (14 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (8 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -173988,7 +174018,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -793138723 +70: Setting the LD random seed to -1309710852 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174010,19 +174040,24 @@ 70: 70: 70: Dynamic load balancing report: -70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 1.2%. +70: DLB got disabled because it was unsuitable to use. +70: Average load imbalance: 17.6%. 70: The balanceable part of the MD step is 55%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.6%. +70: Part of the total run time spent waiting due to load imbalance: 9.6%. 70: +70: NOTE: 9.6 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: You can consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.263 0.066 399.4 +70: Time: 0.113 0.028 398.9 70: (ns/day) (hour/ns) -70: Performance: 55.131 0.435 +70: Performance: 128.398 0.187 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (465 ms) -70: [----------] 2 tests from BoxDeformationTest (480 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (352 ms) +70: [----------] 2 tests from BoxDeformationTest (360 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -174072,7 +174107,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -1092618309 +70: Setting the LD random seed to -185139205 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -174111,16 +174146,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 36 % of the run time was spent communicating energies, +70: NOTE: 17 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.025 0.256 399.8 +70: Time: 0.467 0.117 399.7 70: (ns/day) (hour/ns) -70: Performance: 7.413 3.237 +70: Performance: 16.280 1.474 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (648 ms) -70: [----------] 1 test from PositionRestraintCommTest (648 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (483 ms) +70: [----------] 1 test from PositionRestraintCommTest (483 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -174159,7 +174194,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 2143289298 +70: Setting the LD random seed to -35877510 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174181,13 +174216,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.336 0.084 399.3 +70: Time: 0.040 0.010 397.3 70: (ns/day) (hour/ns) -70: Performance: 5.133 4.675 +70: Performance: 42.571 0.564 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174223,7 +174258,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -69215001 +70: Setting the LD random seed to -1409848835 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174249,9 +174284,9 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.077 0.019 398.2 +70: Time: 0.058 0.015 398.0 70: (ns/day) (hour/ns) -70: Performance: 22.473 1.068 +70: Performance: 29.631 0.810 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -174259,7 +174294,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (408 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (322 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -174296,7 +174331,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 1744809854 +70: Setting the LD random seed to -1082133649 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174318,13 +174353,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 42 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.018 397.2 +70: Time: 0.040 0.010 397.3 70: (ns/day) (hour/ns) -70: Performance: 23.423 1.025 +70: Performance: 43.099 0.557 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174362,7 +174397,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1252067337 +70: Setting the LD random seed to -1448216754 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174384,21 +174419,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.113 0.028 398.7 +70: Time: 0.039 0.010 397.1 70: (ns/day) (hour/ns) -70: Performance: 15.296 1.569 +70: Performance: 43.797 0.548 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (90 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (498 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (54 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (376 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -174430,7 +174465,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -407844101 +70: Setting the LD random seed to -17130755 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174446,13 +174481,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.150 0.038 398.4 +70: Time: 0.047 0.012 397.0 70: (ns/day) (hour/ns) -70: Performance: 11.504 2.086 +70: Performance: 36.866 0.651 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174483,7 +174518,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -805340641 +70: Setting the LD random seed to -270532865 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174499,21 +174534,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 48 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.700 0.175 399.8 +70: Time: 0.054 0.014 397.3 70: (ns/day) (hour/ns) -70: Performance: 2.466 9.732 +70: Performance: 31.779 0.755 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (282 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (282 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (39 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (39 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -174595,27 +174630,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 22.2%. +70: Average load imbalance: 9.4%. 70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.3%. +70: Part of the total run time spent waiting due to load imbalance: 3.9%. 70: -70: NOTE: 9.3 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.210 0.053 399.3 +70: Time: 0.038 0.010 394.9 70: (ns/day) (hour/ns) -70: Performance: 14.763 1.626 +70: Performance: 80.327 0.299 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (76 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (24 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -174694,27 +174723,21 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 23.6%. -70: The balanceable part of the MD step is 40%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.5%. +70: Average load imbalance: 6.0%. +70: The balanceable part of the MD step is 44%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.6%. 70: -70: NOTE: 9.5 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 37 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.191 0.048 399.2 +70: Time: 0.046 0.012 398.0 70: (ns/day) (hour/ns) -70: Performance: 16.265 1.476 +70: Performance: 67.127 0.358 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (72 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (23 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -174794,27 +174817,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 16.1%. -70: The balanceable part of the MD step is 41%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 6.6%. +70: Average load imbalance: 24.8%. +70: The balanceable part of the MD step is 43%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.7%. 70: -70: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +70: NOTE: 10.7 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.142 0.036 399.3 +70: Time: 0.045 0.011 397.6 70: (ns/day) (hour/ns) -70: Performance: 21.821 1.100 +70: Performance: 68.422 0.351 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (53 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (23 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -174894,27 +174917,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 20.7%. -70: The balanceable part of the MD step is 46%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.5%. +70: Average load imbalance: 13.8%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.2%. 70: -70: NOTE: 9.5 % of the available CPU time was lost due to load imbalance +70: NOTE: 6.2 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.164 0.041 399.0 +70: Time: 0.031 0.008 396.5 70: (ns/day) (hour/ns) -70: Performance: 18.941 1.267 +70: Performance: 97.932 0.245 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (61 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (18 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -174993,27 +175016,27 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 20.2%. -70: The balanceable part of the MD step is 48%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.7%. +70: Average load imbalance: 16.1%. +70: The balanceable part of the MD step is 43%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 6.9%. 70: -70: NOTE: 9.7 % of the available CPU time was lost due to load imbalance +70: NOTE: 6.9 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 48 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.126 0.031 399.1 +70: Time: 0.037 0.009 397.5 70: (ns/day) (hour/ns) -70: Performance: 24.723 0.971 +70: Performance: 84.430 0.284 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (74 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (21 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -175089,16 +175112,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.076 0.269 399.9 +70: Time: 0.030 0.008 397.2 70: (ns/day) (hour/ns) -70: Performance: 2.891 8.303 +70: Performance: 102.998 0.233 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (322 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (22 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -175170,16 +175193,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.462 0.116 399.8 +70: Time: 0.038 0.010 397.2 70: (ns/day) (hour/ns) -70: Performance: 6.729 3.567 +70: Performance: 81.356 0.295 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (171 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (24 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -175251,16 +175274,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 44 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.193 0.048 399.6 +70: Time: 0.035 0.009 397.9 70: (ns/day) (hour/ns) -70: Performance: 16.137 1.487 +70: Performance: 87.324 0.275 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (68 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (23 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -175330,16 +175353,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.222 0.056 399.5 +70: Time: 0.038 0.010 397.6 70: (ns/day) (hour/ns) -70: Performance: 13.993 1.715 +70: Performance: 80.801 0.297 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (96 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (44 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -175409,16 +175432,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.246 0.062 399.5 +70: Time: 0.035 0.009 397.8 70: (ns/day) (hour/ns) -70: Performance: 12.628 1.901 +70: Performance: 87.444 0.274 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (112 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (42 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -175488,17 +175511,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 45 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.277 0.069 399.6 +70: Time: 0.032 0.008 393.7 70: (ns/day) (hour/ns) -70: Performance: 11.226 2.138 +70: Performance: 94.910 0.253 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (109 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1221 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (358 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (628 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -175545,7 +175568,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1359036545 +70: Setting gen_seed to 523660375 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175556,20 +175579,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 4.3%. -70: The balanceable part of the MD step is 39%, load imbalance is computed from this. +70: Average load imbalance: 4.5%. +70: The balanceable part of the MD step is 37%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 1.7%. 70: 70: -70: NOTE: 50 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.313 0.078 399.7 +70: Time: 0.036 0.009 397.9 70: (ns/day) (hour/ns) -70: Performance: 19.874 1.208 +70: Performance: 170.246 0.141 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (93 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (14 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -175613,7 +175636,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -403276822 +70: Setting gen_seed to -271059308 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175624,20 +175647,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 9.4%. -70: The balanceable part of the MD step is 39%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.7%. +70: Average load imbalance: 3.2%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.3%. 70: 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 47 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.255 0.064 399.6 +70: Time: 0.029 0.007 397.5 70: (ns/day) (hour/ns) -70: Performance: 24.378 0.984 +70: Performance: 216.822 0.111 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (89 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -175682,7 +175705,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 2012212671 +70: Setting gen_seed to -1157698597 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175693,20 +175716,20 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 7.5%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.3%. +70: Average load imbalance: 1.6%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.7%. 70: 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.242 0.061 399.5 +70: Time: 0.028 0.007 397.5 70: (ns/day) (hour/ns) -70: Performance: 25.676 0.935 +70: Performance: 219.282 0.109 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (69 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -175750,7 +175773,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1111491082 +70: Setting gen_seed to -16911620 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175761,28 +175784,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 7.6%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 3.2%. +70: Average load imbalance: 0.0%. +70: The balanceable part of the MD step is 48%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.0%. 70: 70: -70: NOTE: 49 % of the run time was spent communicating energies, +70: NOTE: 46 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.184 0.046 399.4 +70: Time: 0.027 0.007 397.4 70: (ns/day) (hour/ns) -70: Performance: 33.683 0.713 +70: Performance: 225.935 0.106 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (55 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (307 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (11 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (49 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (4488 ms total) +70: [==========] 29 tests from 8 test suites ran. (3717 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 4.50 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 3.73 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -175825,7 +175848,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -17301641 +71: Setting the LD random seed to -304156805 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175860,11 +175883,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.096 0.048 199.7 +71: Time: 0.751 0.376 200.0 71: (ns/day) (hour/ns) -71: Performance: 721.724 0.033 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (92 ms) -71: [----------] 1 test from DispersionCorrectionTest (92 ms total) +71: Performance: 92.454 0.260 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (421 ms) +71: [----------] 1 test from DispersionCorrectionTest (421 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -175894,7 +175917,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -339750945 +71: Setting the LD random seed to 2075770827 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175923,11 +175946,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.437 0.219 199.9 +71: Time: 0.021 0.011 198.9 71: (ns/day) (hour/ns) -71: Performance: 8.690 2.762 -71: [ OK ] OriresTest.OriresCanRun (593 ms) -71: [----------] 1 test from OriresTest (593 ms total) +71: Performance: 180.767 0.133 +71: [ OK ] OriresTest.OriresCanRun (371 ms) +71: [----------] 1 test from OriresTest (371 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -175960,7 +175983,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 2009071551 +71: Setting the LD random seed to 1979645661 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -175981,13 +176004,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.078 0.039 199.4 +71: Time: 1.682 0.841 200.0 71: (ns/day) (hour/ns) -71: Performance: 115.375 0.208 +71: Performance: 5.394 4.450 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (513 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1317 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -176032,7 +176055,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -75759875 +71: Setting the LD random seed to -1747460242 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -176051,18 +176074,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.146 0.073 199.8 +71: Time: 0.042 0.021 199.3 71: (ns/day) (hour/ns) -71: Performance: 61.991 0.387 +71: Performance: 215.334 0.111 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (488 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1002 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (197 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1514 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (1783 ms total) +71: [==========] 5 tests from 3 test suites ran. (2736 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 1.80 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 2.75 sec test 72 Start 72: Minimize1RankTests @@ -176134,7 +176157,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (360 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (311 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176200,7 +176223,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (464 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (297 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176266,7 +176289,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (110 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (59 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176339,7 +176362,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (57 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (60 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176510,8 +176533,8 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1013 ms total) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (752 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -176564,7 +176587,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (68 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176682,7 +176705,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176746,7 +176769,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (104 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (61 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176813,7 +176836,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (64 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (60 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176895,13 +176918,13 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (63 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (310 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (61 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (199 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (1363 ms total) +72: [==========] 12 tests from 2 test suites ran. (1212 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 1.38 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 1.23 sec test 73 Start 73: Minimize2RankTests @@ -176973,7 +176996,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (362 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (300 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177039,7 +177062,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (288 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (296 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177105,7 +177128,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (62 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (72 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177178,7 +177201,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (102 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (64 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177260,7 +177283,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (13 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177349,8 +177372,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (838 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (760 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -177403,7 +177426,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (7 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177457,7 +177480,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (7 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -177492,7 +177515,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (112 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177556,7 +177579,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (58 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (63 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177623,7 +177646,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (58 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (63 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177668,13 +177691,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (53 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (294 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (55 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (200 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (1187 ms total) +73: [==========] 12 tests from 2 test suites ran. (1193 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 1.20 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 1.21 sec test 74 Start 74: MdrunNonIntegratorTests @@ -177695,7 +177718,7 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 26.767 26.7671 0.0396 0.0235 +74: Ewald all geom. 4xM 26.777 26.7766 0.0396 0.0235 74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (31 ms) 74: [----------] 1 test from NonbondedBenchTest (31 ms total) 74: @@ -177772,7 +177795,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (7 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (9 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -177854,7 +177877,7 @@ 74: Full matrix storage format, nrow=768, ncols=768 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (922 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (1002 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -177927,7 +177950,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (330 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (499 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -178005,7 +178028,7 @@ 74: Full matrix storage format, nrow=9, ncols=9 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (312 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (308 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -178074,8 +178097,8 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (9 ms) -74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1582 ms total) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (16 ms) +74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1837 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -178129,9 +178152,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.331 0.165 199.9 +74: Time: 0.015 0.008 198.9 74: (ns/day) (hour/ns) -74: Performance: 8.876 2.704 +74: Performance: 189.155 0.127 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178148,18 +178171,18 @@ 74: trr version: GMX_trn_file (double precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 59 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 197.1 +74: Time: 0.002 0.001 194.3 74: (ns/day) (hour/ns) -74: Performance: 1217.028 0.020 +74: Performance: 1814.074 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (177 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (18 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -178211,9 +178234,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.551 0.276 200.0 +74: Time: 0.026 0.013 199.5 74: (ns/day) (hour/ns) -74: Performance: 5.330 4.503 +74: Performance: 114.295 0.210 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178229,18 +178252,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.7 +74: Time: 0.003 0.001 196.2 74: (ns/day) (hour/ns) -74: Performance: 2216.838 0.011 +74: Performance: 1136.431 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (290 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (24 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -178286,9 +178309,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 199.4 +74: Time: 0.017 0.008 199.0 74: (ns/day) (hour/ns) -74: Performance: 166.453 0.144 +74: Performance: 172.880 0.139 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 @@ -178305,18 +178328,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.8 +74: Time: 0.001 0.001 194.8 74: (ns/day) (hour/ns) -74: Performance: 2235.339 0.011 +74: Performance: 2145.054 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (18 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (19 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -178364,9 +178387,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.052 0.026 199.8 +74: Time: 0.015 0.008 199.2 74: (ns/day) (hour/ns) -74: Performance: 56.149 0.427 +74: Performance: 191.549 0.125 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -178383,15 +178406,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 20 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 197.1 +74: Time: 0.001 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1006.140 0.024 +74: Performance: 2730.760 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (38 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (15 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -178452,9 +178478,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.214 0.107 199.9 +74: Time: 0.017 0.008 199.0 74: (ns/day) (hour/ns) -74: Performance: 13.697 1.752 +74: Performance: 172.905 0.139 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178470,15 +178496,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 11 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.008 0.004 198.9 +74: Time: 0.002 0.001 197.4 74: (ns/day) (hour/ns) -74: Performance: 351.853 0.068 +74: Performance: 1249.867 0.019 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (411 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (301 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -178539,9 +178568,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.204 0.102 199.9 +74: Time: 0.026 0.013 199.5 74: (ns/day) (hour/ns) -74: Performance: 14.372 1.670 +74: Performance: 114.189 0.210 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178557,18 +178586,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 11 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.3 +74: Time: 0.002 0.001 197.0 74: (ns/day) (hour/ns) -74: Performance: 1976.450 0.012 +74: Performance: 1367.198 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (476 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (307 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -178623,9 +178652,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.037 0.019 199.4 +74: Time: 0.021 0.011 199.2 74: (ns/day) (hour/ns) -74: Performance: 78.971 0.304 +74: Performance: 139.188 0.172 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 @@ -178642,18 +178671,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.1 +74: Time: 0.001 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1918.590 0.013 +74: Performance: 2767.562 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (342 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (303 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -178710,9 +178739,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.052 0.026 199.4 +74: Time: 0.016 0.008 199.0 74: (ns/day) (hour/ns) -74: Performance: 56.285 0.426 +74: Performance: 184.737 0.130 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -178733,14 +178762,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.9 +74: Time: 0.001 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 2122.147 0.011 +74: Performance: 2718.709 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (338 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (459 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -178826,9 +178855,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.029 199.5 +74: Time: 0.017 0.008 198.8 74: (ns/day) (hour/ns) -74: Performance: 49.809 0.482 +74: Performance: 174.620 0.137 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178846,18 +178875,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.3 +74: Time: 0.003 0.002 197.8 74: (ns/day) (hour/ns) -74: Performance: 1339.260 0.018 +74: Performance: 883.239 0.027 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (51 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (25 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -178943,9 +178969,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.083 0.042 199.6 +74: Time: 0.024 0.012 199.2 74: (ns/day) (hour/ns) -74: Performance: 35.355 0.679 +74: Performance: 121.994 0.197 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -178963,15 +178989,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 18 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.003 198.0 +74: Time: 0.002 0.001 195.8 74: (ns/day) (hour/ns) -74: Performance: 469.844 0.051 +74: Performance: 1803.452 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (72 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (26 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -179050,9 +179079,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.023 0.011 198.5 +74: Time: 0.020 0.010 199.1 74: (ns/day) (hour/ns) -74: Performance: 128.258 0.187 +74: Performance: 143.466 0.167 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 @@ -179071,18 +179100,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.0 +74: Time: 0.002 0.001 194.9 74: (ns/day) (hour/ns) -74: Performance: 1384.403 0.017 +74: Performance: 1603.904 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (103 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (96 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -179163,9 +179192,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.066 0.033 199.5 +74: Time: 0.021 0.011 199.1 74: (ns/day) (hour/ns) -74: Performance: 44.677 0.537 +74: Performance: 136.662 0.176 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 @@ -179184,19 +179213,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 10 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.8 +74: Time: 0.003 0.002 197.4 74: (ns/day) (hour/ns) -74: Performance: 1299.978 0.018 +74: Performance: 919.629 0.026 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (98 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (2420 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (54 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1651 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -179266,9 +179295,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.031 0.016 198.8 +74: Time: 0.023 0.012 198.2 74: (ns/day) (hour/ns) -74: Performance: 94.125 0.255 +74: Performance: 125.940 0.191 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179284,18 +179313,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 176.3 +74: Time: 0.002 0.001 186.3 74: (ns/day) (hour/ns) -74: Performance: 1155.400 0.021 +74: Performance: 1123.581 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -179363,9 +179392,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 198.1 +74: Time: 0.029 0.015 198.6 74: (ns/day) (hour/ns) -74: Performance: 130.990 0.183 +74: Performance: 100.868 0.238 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179381,13 +179410,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 10 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.003 143.7 +74: Time: 0.003 0.002 187.8 74: (ns/day) (hour/ns) -74: Performance: 542.020 0.044 +74: Performance: 954.835 0.025 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179460,9 +179489,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.069 0.034 199.6 +74: Time: 0.022 0.011 198.2 74: (ns/day) (hour/ns) -74: Performance: 42.578 0.564 +74: Performance: 131.916 0.182 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179478,15 +179507,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 14 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 191.9 +74: Time: 0.003 0.002 189.5 74: (ns/day) (hour/ns) -74: Performance: 656.710 0.037 +74: Performance: 862.104 0.028 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (55 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (31 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -179554,9 +179586,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.030 0.015 198.9 +74: Time: 0.021 0.011 198.1 74: (ns/day) (hour/ns) -74: Performance: 98.704 0.243 +74: Performance: 135.433 0.177 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179572,18 +179604,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 182.9 +74: Time: 0.003 0.001 187.3 74: (ns/day) (hour/ns) -74: Performance: 1143.816 0.021 +74: Performance: 1078.913 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (44 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -179651,9 +179683,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.078 0.039 199.6 +74: Time: 0.022 0.011 198.3 74: (ns/day) (hour/ns) -74: Performance: 37.745 0.636 +74: Performance: 130.069 0.185 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179669,18 +179701,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.6 +74: Time: 0.002 0.001 182.7 74: (ns/day) (hour/ns) -74: Performance: 1154.101 0.021 +74: Performance: 1087.868 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (61 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -179748,9 +179780,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.033 0.016 198.8 +74: Time: 0.027 0.013 198.4 74: (ns/day) (hour/ns) -74: Performance: 89.165 0.269 +74: Performance: 109.578 0.219 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179770,14 +179802,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.8 +74: Time: 0.002 0.001 182.0 74: (ns/day) (hour/ns) -74: Performance: 1119.091 0.021 +74: Performance: 1119.701 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (36 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -179845,9 +179877,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.049 0.025 199.4 +74: Time: 0.032 0.016 199.0 74: (ns/day) (hour/ns) -74: Performance: 59.840 0.401 +74: Performance: 92.106 0.261 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179863,18 +179895,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 187.7 +74: Time: 0.002 0.001 181.9 74: (ns/day) (hour/ns) -74: Performance: 1099.910 0.022 +74: Performance: 1172.330 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (47 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (33 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -179942,9 +179974,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.025 0.012 198.8 +74: Time: 0.120 0.060 199.7 74: (ns/day) (hour/ns) -74: Performance: 118.891 0.202 +74: Performance: 24.531 0.978 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -179960,18 +179992,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 153.4 +74: Time: 0.002 0.001 184.6 74: (ns/day) (hour/ns) -74: Performance: 984.592 0.024 +74: Performance: 1203.946 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (33 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (83 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -180039,9 +180071,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.265 0.133 199.9 +74: Time: 0.028 0.014 198.5 74: (ns/day) (hour/ns) -74: Performance: 11.079 2.166 +74: Performance: 102.912 0.233 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180057,18 +180089,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 190.7 +74: Time: 0.003 0.001 182.0 74: (ns/day) (hour/ns) -74: Performance: 791.342 0.030 +74: Performance: 1052.373 0.023 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (153 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (34 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -180136,9 +180168,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.030 0.015 199.0 +74: Time: 0.024 0.012 198.2 74: (ns/day) (hour/ns) -74: Performance: 98.061 0.245 +74: Performance: 121.621 0.197 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180154,13 +180186,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 158.8 +74: Time: 0.003 0.001 185.5 74: (ns/day) (hour/ns) -74: Performance: 1033.310 0.023 +74: Performance: 1086.524 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -180233,9 +180265,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.086 0.043 199.6 +74: Time: 0.023 0.012 198.5 74: (ns/day) (hour/ns) -74: Performance: 34.292 0.700 +74: Performance: 124.133 0.193 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180251,18 +180283,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 122.9 +74: Time: 0.002 0.001 186.2 74: (ns/day) (hour/ns) -74: Performance: 784.989 0.031 +74: Performance: 1185.642 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (65 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (30 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -180330,9 +180362,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.043 0.021 199.6 +74: Time: 0.029 0.014 199.5 74: (ns/day) (hour/ns) -74: Performance: 68.903 0.348 +74: Performance: 101.998 0.235 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180348,18 +180380,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 186.7 +74: Time: 0.003 0.002 189.5 74: (ns/day) (hour/ns) -74: Performance: 1050.221 0.023 +74: Performance: 873.100 0.027 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (40 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -180427,9 +180459,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 3.700 1.850 200.0 +74: Time: 0.026 0.013 199.5 74: (ns/day) (hour/ns) -74: Performance: 0.794 30.228 +74: Performance: 114.864 0.209 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180445,15 +180477,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 11 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.071 3.2 +74: Time: 0.003 0.002 154.7 74: (ns/day) (hour/ns) -74: Performance: 20.615 1.164 +74: Performance: 758.881 0.032 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (1945 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -180521,9 +180556,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 2.102 1.051 200.0 +74: Time: 0.028 0.014 199.4 74: (ns/day) (hour/ns) -74: Performance: 1.397 17.174 +74: Performance: 106.080 0.226 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180539,15 +180574,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 17 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.056 4.7 +74: Time: 0.002 0.001 182.3 74: (ns/day) (hour/ns) -74: Performance: 26.300 0.913 +74: Performance: 1124.401 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (1135 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -180615,9 +180653,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.033 0.016 199.5 +74: Time: 0.123 0.062 199.8 74: (ns/day) (hour/ns) -74: Performance: 89.182 0.269 +74: Performance: 23.844 1.007 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180633,18 +180671,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.7 +74: Time: 0.002 0.002 158.2 74: (ns/day) (hour/ns) -74: Performance: 1134.966 0.021 +74: Performance: 976.942 0.025 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (62 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (83 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -180712,9 +180750,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.030 199.6 +74: Time: 0.035 0.018 199.5 74: (ns/day) (hour/ns) -74: Performance: 49.566 0.484 +74: Performance: 83.060 0.289 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180730,18 +180768,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 187.5 +74: Time: 0.003 0.001 183.3 74: (ns/day) (hour/ns) -74: Performance: 1031.234 0.023 +74: Performance: 1038.886 0.023 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (61 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (37 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -180809,9 +180847,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.027 0.013 199.3 +74: Time: 0.027 0.014 199.3 74: (ns/day) (hour/ns) -74: Performance: 110.032 0.218 +74: Performance: 108.438 0.221 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180827,10 +180865,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 18 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 153.2 +74: Time: 0.002 0.001 184.0 74: (ns/day) (hour/ns) -74: Performance: 605.404 0.040 +74: Performance: 1133.087 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -180903,9 +180944,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.084 0.042 199.8 +74: Time: 0.024 0.012 199.1 74: (ns/day) (hour/ns) -74: Performance: 34.921 0.687 +74: Performance: 119.616 0.201 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -180921,18 +180962,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 189.3 +74: Time: 0.005 0.002 192.2 74: (ns/day) (hour/ns) -74: Performance: 777.853 0.031 +74: Performance: 601.914 0.040 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (93 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (33 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -181000,9 +181038,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.029 0.014 199.2 +74: Time: 0.035 0.017 199.3 74: (ns/day) (hour/ns) -74: Performance: 101.652 0.236 +74: Performance: 84.244 0.285 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181018,13 +181056,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 122.4 +74: Time: 0.002 0.001 184.8 74: (ns/day) (hour/ns) -74: Performance: 751.384 0.032 +74: Performance: 1114.031 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -181097,9 +181135,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.026 0.013 199.4 +74: Time: 0.030 0.015 199.3 74: (ns/day) (hour/ns) -74: Performance: 111.016 0.216 +74: Performance: 98.481 0.244 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181115,18 +181153,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 187.7 +74: Time: 0.002 0.001 185.9 74: (ns/day) (hour/ns) -74: Performance: 864.038 0.028 +74: Performance: 1168.550 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (34 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (35 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -181194,9 +181232,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.171 0.086 199.9 +74: Time: 0.030 0.015 199.3 74: (ns/day) (hour/ns) -74: Performance: 17.143 1.400 +74: Performance: 98.470 0.244 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181212,18 +181250,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 154.0 +74: Time: 0.003 0.002 189.1 74: (ns/day) (hour/ns) -74: Performance: 1058.885 0.023 +74: Performance: 827.258 0.029 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (105 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (35 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -181291,9 +181329,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.031 0.016 199.4 +74: Time: 0.028 0.014 199.3 74: (ns/day) (hour/ns) -74: Performance: 93.272 0.257 +74: Performance: 102.826 0.233 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used @@ -181309,18 +181347,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 119.5 +74: Time: 0.002 0.001 184.9 74: (ns/day) (hour/ns) -74: Performance: 744.663 0.032 +74: Performance: 1251.390 0.019 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (37 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (32 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -181383,9 +181421,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.046 0.023 199.0 +74: Time: 0.029 0.015 198.8 74: (ns/day) (hour/ns) -74: Performance: 63.447 0.378 +74: Performance: 99.180 0.242 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181406,14 +181444,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 188.7 +74: Time: 0.002 0.001 182.1 74: (ns/day) (hour/ns) -74: Performance: 917.301 0.026 +74: Performance: 1100.106 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (60 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -181476,9 +181514,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.018 0.009 198.5 +74: Time: 0.022 0.011 198.5 74: (ns/day) (hour/ns) -74: Performance: 158.232 0.152 +74: Performance: 131.755 0.182 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181495,18 +181533,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.4 +74: Time: 0.004 0.002 190.0 74: (ns/day) (hour/ns) -74: Performance: 1115.040 0.022 +74: Performance: 771.231 0.031 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (57 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (39 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -181569,9 +181607,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.022 0.011 199.1 +74: Time: 0.020 0.010 198.3 74: (ns/day) (hour/ns) -74: Performance: 133.116 0.180 +74: Performance: 148.266 0.162 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181588,18 +181626,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 11 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 112.6 +74: Time: 0.002 0.001 182.9 74: (ns/day) (hour/ns) -74: Performance: 625.822 0.038 +74: Performance: 1145.305 0.021 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (122 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (36 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -181662,9 +181700,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.032 0.016 194.8 +74: Time: 0.031 0.015 199.1 74: (ns/day) (hour/ns) -74: Performance: 90.018 0.267 +74: Performance: 95.349 0.252 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181681,18 +181719,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 186.3 +74: Time: 0.002 0.001 184.1 74: (ns/day) (hour/ns) -74: Performance: 1184.730 0.020 +74: Performance: 1183.591 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (84 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -181755,9 +181793,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.052 0.026 199.4 +74: Time: 0.015 0.008 197.8 74: (ns/day) (hour/ns) -74: Performance: 55.889 0.429 +74: Performance: 191.299 0.125 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181774,18 +181812,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 13 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 189.3 +74: Time: 0.003 0.002 187.2 74: (ns/day) (hour/ns) -74: Performance: 885.270 0.027 +74: Performance: 894.785 0.027 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (55 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (37 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -181848,9 +181886,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.052 0.026 199.5 +74: Time: 0.021 0.010 198.1 74: (ns/day) (hour/ns) -74: Performance: 55.896 0.429 +74: Performance: 140.058 0.171 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181867,15 +181905,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: +74: NOTE: 19 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.003 85.8 +74: Time: 0.002 0.001 186.4 74: (ns/day) (hour/ns) -74: Performance: 480.059 0.050 +74: Performance: 1108.619 0.022 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (100 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (42 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -181938,9 +181979,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.059 0.029 199.3 +74: Time: 0.018 0.009 197.9 74: (ns/day) (hour/ns) -74: Performance: 49.963 0.480 +74: Performance: 157.725 0.152 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -181957,18 +181998,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 190.9 +74: Time: 0.002 0.001 185.5 74: (ns/day) (hour/ns) -74: Performance: 768.633 0.031 +74: Performance: 1172.107 0.020 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (62 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (37 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -182031,9 +182072,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.254 0.127 199.9 +74: Time: 0.028 0.014 198.8 74: (ns/day) (hour/ns) -74: Performance: 11.571 2.074 +74: Performance: 102.766 0.234 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182050,18 +182091,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 12 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 185.9 +74: Time: 0.003 0.002 185.7 74: (ns/day) (hour/ns) -74: Performance: 1175.013 0.020 +74: Performance: 794.505 0.030 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (156 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (43 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -182124,9 +182165,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.031 0.016 188.1 +74: Time: 0.024 0.012 198.9 74: (ns/day) (hour/ns) -74: Performance: 89.117 0.269 +74: Performance: 124.078 0.193 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182143,18 +182184,15 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 12 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.002 118.2 +74: Time: 0.005 0.003 194.3 74: (ns/day) (hour/ns) -74: Performance: 756.551 0.032 +74: Performance: 565.659 0.042 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (47 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (59 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -182217,9 +182255,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.021 0.010 198.3 +74: Time: 0.042 0.021 199.3 74: (ns/day) (hour/ns) -74: Performance: 140.817 0.170 +74: Performance: 69.461 0.346 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182236,18 +182274,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 183.0 +74: Time: 0.002 0.001 183.4 74: (ns/day) (hour/ns) -74: Performance: 1168.107 0.021 +74: Performance: 1342.177 0.018 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (40 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (52 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -182310,9 +182348,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.360 0.180 199.9 +74: Time: 0.029 0.014 199.1 74: (ns/day) (hour/ns) -74: Performance: 8.158 2.942 +74: Performance: 101.402 0.237 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -182330,15 +182368,15 @@ 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.012 17.7 +74: Time: 0.004 0.002 194.1 74: (ns/day) (hour/ns) -74: Performance: 118.690 0.202 +74: Performance: 647.665 0.037 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (286 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (5264 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (42 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1313 ms total) 74: 74: [----------] 2 tests from Angles1/SimpleMdrunTest 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -182398,12 +182436,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.043 0.022 199.6 +74: Time: 0.028 0.014 199.3 74: (ns/day) (hour/ns) -74: Performance: 203.622 0.118 +74: Performance: 309.790 0.077 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (28 ms) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (21 ms) 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -182461,18 +182499,18 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.202 0.101 199.9 +74: Time: 0.022 0.011 199.4 74: (ns/day) (hour/ns) -74: Performance: 43.598 0.550 +74: Performance: 402.434 0.060 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (153 ms) -74: [----------] 2 tests from Angles1/SimpleMdrunTest (182 ms total) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (18 ms) +74: [----------] 2 tests from Angles1/SimpleMdrunTest (39 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 53 tests from 5 test suites ran. (9588 ms total) +74: [==========] 53 tests from 5 test suites ran. (5295 ms total) 74: [ PASSED ] 53 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 9.62 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 5.31 sec test 75 Start 75: MdrunTpiTests @@ -182510,7 +182548,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (417 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (318 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182539,7 +182577,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (318 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (294 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182568,13 +182606,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (653 ms) -75: [----------] 3 tests from Simple/TpiTest (1389 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (296 ms) +75: [----------] 3 tests from Simple/TpiTest (909 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (1456 ms total) +75: [==========] 3 tests from 1 test suite ran. (1028 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 1.47 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 1.04 sec test 76 Start 76: MdrunMpiTests @@ -182623,15 +182661,15 @@ 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: 76: NOTE: 23 % of the run time was spent in domain decomposition, -76: 17 % of the run time was spent in pair search, +76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.000 379.8 76: (ns/day) (hour/ns) -76: Performance: 205.435 0.117 +76: Performance: 181.785 0.132 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2063093550 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -184588307 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182642,7 +182680,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (256 ms) +76: [ OK ] MimicTest.OneQuantumMol (9 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -182681,16 +182719,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 26 % of the run time was spent in domain decomposition, -76: 16 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in domain decomposition, +76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 378.0 +76: Time: 0.002 0.001 380.3 76: (ns/day) (hour/ns) -76: Performance: 208.090 0.115 +76: Performance: 149.315 0.161 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -10966163 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -323026945 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182701,7 +182739,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (5 ms) +76: [ OK ] MimicTest.AllQuantumMol (12 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -182740,16 +182778,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 25 % of the run time was spent in domain decomposition, -76: 15 % of the run time was spent in pair search, +76: NOTE: 29 % of the run time was spent in domain decomposition, +76: 14 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 378.1 +76: Time: 0.002 0.000 381.1 76: (ns/day) (hour/ns) -76: Performance: 231.928 0.103 +76: Performance: 174.603 0.137 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -174073655 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1612711553 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182760,7 +182798,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (5 ms) +76: [ OK ] MimicTest.TwoQuantumMol (10 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -182799,19 +182837,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 16 % of the run time was spent in domain decomposition, -76: 15 % of the run time was spent in pair search, +76: NOTE: 14 % of the run time was spent in domain decomposition, +76: 9 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: -76: NOTE: 9 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 386.1 +76: Time: 0.004 0.001 390.2 76: (ns/day) (hour/ns) -76: Performance: 141.089 0.170 +76: Performance: 76.453 0.314 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1117062148 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1630013013 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -182830,8 +182865,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (15 ms) -76: [----------] 4 tests from MimicTest (283 ms total) +76: [ OK ] MimicTest.BondCuts (19 ms) +76: [----------] 4 tests from MimicTest (52 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -182874,7 +182909,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to 2037082674 +76: Setting the LD random seed to -1627391042 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182885,7 +182920,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1283465285 +76: Setting the LD random seed to -22546 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182904,7 +182939,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1073741835 +76: Setting the LD random seed to -422647810 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182921,7 +182956,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1580717055 +76: Setting the LD random seed to -34603525 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182965,20 +183000,26 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.3%. -76: The balanceable part of the MD step is 48%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.6%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 14.2%. +76: The balanceable part of the MD step is 45%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 6.4%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +76: +76: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +76: in the domain decomposition. +76: You can consider manually changing the decomposition (option -dd); +76: e.g. by using fewer domains along the box dimension in which there is +76: considerable inhomogeneity in the simulated system. 76: -76: -76: NOTE: 50 % of the run time was spent communicating energies, +76: NOTE: 39 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.533 0.133 399.8 +76: Time: 0.024 0.006 395.9 76: (ns/day) (hour/ns) -76: Performance: 13.608 1.764 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (137 ms) +76: Performance: 299.312 0.080 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183010,14 +183051,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 48 % of the run time was spent communicating energies, +76: NOTE: 41 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.108 0.027 399.0 +76: Time: 0.026 0.007 395.8 76: (ns/day) (hour/ns) -76: Performance: 66.894 0.359 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (31 ms) +76: Performance: 273.667 0.088 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (10 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183051,19 +183092,19 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 10.2%. -76: The balanceable part of the MD step is 4%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.4%. +76: Average load imbalance: 7.7%. +76: The balanceable part of the MD step is 8%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.6%. 76: 76: -76: NOTE: 44 % of the run time was spent communicating energies, +76: NOTE: 21 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.525 0.131 399.7 +76: Time: 0.052 0.013 398.2 76: (ns/day) (hour/ns) -76: Performance: 13.821 1.736 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (254 ms) +76: Performance: 139.238 0.172 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (135 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183082,10 +183123,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.054 0.014 396.9 +76: Time: 0.054 0.014 397.1 76: (ns/day) (hour/ns) -76: Performance: 134.136 0.179 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (84 ms) +76: Performance: 133.053 0.180 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (81 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -183110,14 +183151,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 18 % of the run time was spent communicating energies, +76: NOTE: 19 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.047 0.012 397.7 +76: Time: 0.055 0.014 397.4 76: (ns/day) (hour/ns) -76: Performance: 155.173 0.155 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (28 ms) +76: Performance: 131.959 0.182 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (34 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183137,9 +183178,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.063 0.016 397.5 +76: Time: 0.056 0.014 397.6 76: (ns/day) (hour/ns) -76: Performance: 115.201 0.208 +76: Performance: 128.587 0.187 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (29 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped @@ -183147,10 +183188,10 @@ 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (566 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (301 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (1657 ms total) +76: [==========] 16 tests from 2 test suites ran. (583 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -183159,7 +183200,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 1.67 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.60 sec test 77 Start 77: MdrunMultiSimTests @@ -183176,12 +183217,12 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (40 ms total) +77: [==========] 2 tests from 1 test suite ran. (113 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.05 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.13 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -183196,12 +183237,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (39 ms total) +78: [==========] 1 test from 1 test suite ran. (103 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.05 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.11 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -183261,7 +183302,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -347082885 +80: Setting the LD random seed to 1031765311 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183286,7 +183327,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -587333769 +80: Setting the LD random seed to -805328041 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -183331,11 +183372,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.098 0.049 199.6 +80: Time: 0.036 0.018 199.3 80: (ns/day) (hour/ns) -80: Performance: 36.979 0.649 +80: Performance: 99.562 0.241 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (206 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (161 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183354,11 +183395,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.075 0.038 199.5 +80: Time: 0.033 0.017 199.3 80: (ns/day) (hour/ns) -80: Performance: 48.089 0.499 +80: Performance: 109.037 0.220 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (47 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (22 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183402,11 +183443,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.8 +80: Time: 0.004 0.002 194.2 80: (ns/day) (hour/ns) -80: Performance: 42.734 0.562 +80: Performance: 43.400 0.553 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (433 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (427 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183511,11 +183552,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 199.0 +80: Time: 0.039 0.020 199.2 80: (ns/day) (hour/ns) -80: Performance: 137.036 0.175 +80: Performance: 91.511 0.262 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (19 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (28 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183534,10 +183575,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (709 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (641 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (751 ms total) +80: [==========] 19 tests from 1 test suite ran. (767 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183555,7 +183596,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.76 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.78 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -183602,7 +183643,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to 1358954457 +81: Setting the LD random seed to -1614972481 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183627,7 +183668,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -134750215 +81: Setting the LD random seed to -537411844 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183674,20 +183715,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 9.7%. -81: The balanceable part of the MD step is 12%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.1%. +81: Average load imbalance: 4.3%. +81: The balanceable part of the MD step is 14%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: -81: NOTE: 46 % of the run time was spent communicating energies, +81: NOTE: 24 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.284 0.071 399.6 +81: Time: 0.076 0.019 398.2 81: (ns/day) (hour/ns) -81: Performance: 25.504 0.941 +81: Performance: 94.620 0.254 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (199 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (142 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183708,20 +183749,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 7.8%. +81: Average load imbalance: 3.7%. 81: The balanceable part of the MD step is 11%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: -81: NOTE: 24 % of the run time was spent communicating energies, +81: NOTE: 19 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.046 0.012 397.9 +81: Time: 0.060 0.015 397.8 81: (ns/day) (hour/ns) -81: Performance: 155.727 0.154 +81: Performance: 121.178 0.198 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (19 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (24 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183768,11 +183809,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.063 0.016 396.6 +81: Time: 0.006 0.002 378.8 81: (ns/day) (hour/ns) -81: Performance: 5.455 4.400 +81: Performance: 56.102 0.428 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (466 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (407 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183811,11 +183852,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.111 0.028 397.0 +81: Time: 0.055 0.014 397.7 81: (ns/day) (hour/ns) -81: Performance: 64.784 0.370 +81: Performance: 130.787 0.184 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (121 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (83 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -183834,11 +183875,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.323 0.081 399.1 +81: Time: 0.058 0.014 397.6 81: (ns/day) (hour/ns) -81: Performance: 22.410 1.071 +81: Performance: 125.342 0.191 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (93 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (21 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183882,11 +183923,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.003 382.8 +81: Time: 0.007 0.002 386.5 81: (ns/day) (hour/ns) -81: Performance: 26.005 0.923 +81: Performance: 44.933 0.534 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (672 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (325 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183925,20 +183966,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.1%. -81: The balanceable part of the MD step is 9%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 8.1%. +81: The balanceable part of the MD step is 11%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.9%. 81: 81: -81: NOTE: 47 % of the run time was spent communicating energies, +81: NOTE: 39 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.550 0.138 399.8 +81: Time: 0.116 0.029 398.8 81: (ns/day) (hour/ns) -81: Performance: 13.184 1.820 +81: Performance: 62.625 0.383 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (147 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (37 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183959,10 +184000,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (1725 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (1043 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (1779 ms total) +81: [==========] 19 tests from 1 test suite ran. (1153 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183977,7 +184018,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.79 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 1.17 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -184035,9 +184076,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.186 0.186 100.0 +82: Time: 0.008 0.008 99.4 82: (ns/day) (hour/ns) -82: Performance: 7.897 3.039 +82: Performance: 178.217 0.135 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184085,9 +184126,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.413 0.413 100.0 +82: Time: 0.005 0.005 99.2 82: (ns/day) (hour/ns) -82: Performance: 3.553 6.754 +82: Performance: 276.620 0.087 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184150,9 +184191,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.313 0.313 100.0 +82: Time: 0.005 0.005 99.5 82: (ns/day) (hour/ns) -82: Performance: 4.694 5.113 +82: Performance: 306.833 0.078 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184211,9 +184252,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.191 1.191 100.0 +82: Time: 0.007 0.007 99.6 82: (ns/day) (hour/ns) -82: Performance: 1.233 19.461 +82: Performance: 217.144 0.111 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184272,9 +184313,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.016 0.016 99.5 +82: Time: 0.007 0.007 99.6 82: (ns/day) (hour/ns) -82: Performance: 89.436 0.268 +82: Performance: 217.428 0.110 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -184333,18 +184374,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.010 0.010 99.3 +82: Time: 0.006 0.006 99.3 82: (ns/day) (hour/ns) -82: Performance: 146.607 0.164 +82: Performance: 257.249 0.093 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2492 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (2492 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (67 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (67 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (2558 ms total) +82: [==========] 1 test from 1 test suite ran. (189 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 2.57 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.20 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -184407,18 +184448,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.1%. -83: The balanceable part of the MD step is 53%, load imbalance is computed from this. +83: Average load imbalance: 1.0%. +83: The balanceable part of the MD step is 56%, load imbalance is computed from this. 83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: -83: NOTE: 50 % of the run time was spent communicating energies, +83: NOTE: 45 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 2.002 1.001 200.0 +83: Time: 0.021 0.011 198.8 83: (ns/day) (hour/ns) -83: Performance: 1.467 16.357 +83: Performance: 136.864 0.175 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184471,18 +184512,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.4%. -83: The balanceable part of the MD step is 50%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.7%. +83: Average load imbalance: 3.5%. +83: The balanceable part of the MD step is 53%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.9%. 83: 83: -83: NOTE: 49 % of the run time was spent communicating energies, +83: NOTE: 43 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.237 0.119 199.9 +83: Time: 0.012 0.006 198.1 83: (ns/day) (hour/ns) -83: Performance: 12.366 1.941 +83: Performance: 237.233 0.101 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184550,18 +184591,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.0%. -83: The balanceable part of the MD step is 34%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.3%. +83: Average load imbalance: 1.8%. +83: The balanceable part of the MD step is 42%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.8%. 83: 83: -83: NOTE: 46 % of the run time was spent communicating energies, +83: NOTE: 45 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.033 0.017 197.4 +83: Time: 0.011 0.005 197.9 83: (ns/day) (hour/ns) -83: Performance: 87.414 0.275 +83: Performance: 273.088 0.088 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184624,19 +184665,20 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.7%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.3%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 5.1%. +83: The balanceable part of the MD step is 45%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 2.3%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: 83: -83: NOTE: 50 % of the run time was spent communicating energies, +83: NOTE: 45 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.280 0.140 199.9 +83: Time: 0.014 0.007 198.3 83: (ns/day) (hour/ns) -83: Performance: 10.497 2.286 +83: Performance: 209.224 0.115 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184700,18 +184742,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.9%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.8%. +83: Average load imbalance: 3.5%. +83: The balanceable part of the MD step is 42%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.5%. 83: 83: -83: NOTE: 48 % of the run time was spent communicating energies, +83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.047 0.024 198.9 +83: Time: 0.014 0.007 198.6 83: (ns/day) (hour/ns) -83: Performance: 62.372 0.385 +83: Performance: 214.490 0.112 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184774,32 +184816,29 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.2%. -83: The balanceable part of the MD step is 43%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. -83: +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 5.0%. +83: The balanceable part of the MD step is 45%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 2.2%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: -83: NOTE: 11 % of the run time was spent in domain decomposition, -83: 0 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 44 % of the run time was spent communicating energies, +83: NOTE: 46 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.082 0.041 199.6 +83: Time: 0.016 0.008 198.4 83: (ns/day) (hour/ns) -83: Performance: 35.734 0.672 +83: Performance: 185.003 0.130 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1503 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (1503 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (77 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (77 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (1572 ms total) +83: [==========] 1 test from 1 test suite ran. (190 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 1.60 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.20 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -184857,9 +184896,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.018 99.6 +84: Time: 0.011 0.011 99.5 84: (ns/day) (hour/ns) -84: Performance: 82.927 0.289 +84: Performance: 134.855 0.178 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184907,9 +184946,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.3 +84: Time: 0.005 0.005 99.1 84: (ns/day) (hour/ns) -84: Performance: 96.037 0.250 +84: Performance: 278.962 0.086 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184967,9 +185006,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.6 +84: Time: 0.005 0.005 99.1 84: (ns/day) (hour/ns) -84: Performance: 64.491 0.372 +84: Performance: 268.471 0.089 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185028,9 +185067,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.041 0.041 99.8 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 35.947 0.668 +84: Performance: 204.787 0.117 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185089,9 +185128,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.015 99.3 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 100.663 0.238 +84: Performance: 229.283 0.105 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -185150,12 +185189,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.174 0.174 100.0 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 8.441 2.843 +84: Performance: 121.107 0.198 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (419 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (80 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -185212,9 +185251,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.018 99.6 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 81.276 0.295 +84: Performance: 210.187 0.114 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185270,9 +185309,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.018 99.6 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 80.015 0.300 +84: Performance: 253.147 0.095 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185330,9 +185369,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.027 99.7 +84: Time: 0.010 0.010 99.7 84: (ns/day) (hour/ns) -84: Performance: 54.376 0.441 +84: Performance: 141.756 0.169 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185391,9 +185430,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.0 +84: Time: 0.011 0.011 99.6 84: (ns/day) (hour/ns) -84: Performance: 148.159 0.162 +84: Performance: 136.336 0.176 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185452,9 +185491,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.023 99.4 +84: Time: 0.021 0.021 99.6 84: (ns/day) (hour/ns) -84: Performance: 65.157 0.368 +84: Performance: 71.036 0.338 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185513,12 +185552,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.019 99.6 +84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) -84: Performance: 76.439 0.314 +84: Performance: 200.534 0.120 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (240 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (91 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -185567,9 +185606,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.5 +84: Time: 0.006 0.007 99.2 84: (ns/day) (hour/ns) -84: Performance: 100.322 0.239 +84: Performance: 225.456 0.106 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185617,9 +185656,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 98.9 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 162.343 0.148 +84: Performance: 306.696 0.078 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185669,9 +185708,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.1 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 175.371 0.137 +84: Performance: 329.039 0.073 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185722,9 +185761,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.025 99.5 +84: Time: 0.007 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 58.513 0.410 +84: Performance: 195.655 0.123 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185775,9 +185814,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.590 0.590 100.0 +84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) -84: Performance: 2.489 9.643 +84: Performance: 193.116 0.124 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185828,12 +185867,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.5 +84: Time: 0.007 0.007 99.1 84: (ns/day) (hour/ns) -84: Performance: 74.847 0.321 +84: Performance: 221.851 0.108 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (809 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (64 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -185882,9 +185921,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 99.8 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 37.881 0.634 +84: Performance: 197.778 0.121 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185932,9 +185971,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.057 0.057 99.9 +84: Time: 0.352 0.353 100.0 84: (ns/day) (hour/ns) -84: Performance: 25.763 0.932 +84: Performance: 4.167 5.760 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185984,9 +186023,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.3 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 125.389 0.191 +84: Performance: 227.782 0.105 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186037,9 +186076,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.024 99.6 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 62.391 0.385 +84: Performance: 142.666 0.168 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186090,9 +186129,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.018 99.5 +84: Time: 0.009 0.009 99.4 84: (ns/day) (hour/ns) -84: Performance: 83.856 0.286 +84: Performance: 171.748 0.140 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -186143,12 +186182,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.035 99.8 +84: Time: 0.010 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 41.623 0.577 +84: Performance: 152.732 0.157 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (318 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (430 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -186193,9 +186232,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.7 +84: Time: 0.014 0.014 99.7 84: (ns/day) (hour/ns) -84: Performance: 62.948 0.381 +84: Performance: 102.509 0.234 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186239,9 +186278,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.6 +84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 69.156 0.347 +84: Performance: 278.055 0.086 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186295,9 +186334,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.015 0.015 99.4 +84: Time: 0.005 0.005 98.9 84: (ns/day) (hour/ns) -84: Performance: 96.714 0.248 +84: Performance: 280.065 0.086 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186352,9 +186391,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.6 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 72.374 0.332 +84: Performance: 194.071 0.124 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186409,9 +186448,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.019 99.4 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 76.076 0.315 +84: Performance: 208.170 0.115 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186466,12 +186505,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 96.8 +84: Time: 0.007 0.007 99.0 84: (ns/day) (hour/ns) -84: Performance: 200.006 0.120 +84: Performance: 221.740 0.108 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (199 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (81 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -186524,9 +186563,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.5 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 121.799 0.197 +84: Performance: 205.566 0.117 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186578,9 +186617,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.2 +84: Time: 0.007 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 147.524 0.163 +84: Performance: 195.494 0.123 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186634,9 +186673,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 97.5 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 189.266 0.127 +84: Performance: 235.767 0.102 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186691,9 +186730,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 98.6 +84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) -84: Performance: 145.006 0.166 +84: Performance: 208.890 0.115 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186748,9 +186787,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.7 +84: Time: 0.006 0.006 99.3 84: (ns/day) (hour/ns) -84: Performance: 70.077 0.342 +84: Performance: 244.323 0.098 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186805,12 +186844,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.019 99.6 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 78.197 0.307 +84: Performance: 189.673 0.127 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (162 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (72 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -186855,9 +186894,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.3 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 126.491 0.190 +84: Performance: 111.759 0.215 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186901,9 +186940,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 98.9 +84: Time: 0.004 0.004 99.3 84: (ns/day) (hour/ns) -84: Performance: 177.472 0.135 +84: Performance: 361.983 0.066 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186949,9 +186988,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.028 99.8 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 51.628 0.465 +84: Performance: 307.032 0.078 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186998,9 +187037,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.087 0.087 99.9 +84: Time: 0.007 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 16.936 1.417 +84: Performance: 195.426 0.123 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187047,9 +187086,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.070 0.070 99.9 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 21.002 1.143 +84: Performance: 227.244 0.106 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -187096,12 +187135,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.9 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 27.509 0.872 +84: Performance: 231.532 0.104 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (330 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (67 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -187146,9 +187185,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.039 0.039 99.9 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 37.272 0.644 +84: Performance: 201.439 0.119 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187192,9 +187231,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.031 0.031 99.7 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 47.783 0.502 +84: Performance: 320.881 0.075 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187240,9 +187279,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.2 +84: Time: 0.005 0.005 99.2 84: (ns/day) (hour/ns) -84: Performance: 164.375 0.146 +84: Performance: 296.724 0.081 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187289,9 +187328,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.6 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 113.899 0.211 +84: Performance: 237.284 0.101 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187338,9 +187377,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.501 0.501 100.0 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 2.931 8.188 +84: Performance: 213.398 0.112 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -187387,12 +187426,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.4 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 134.066 0.179 +84: Performance: 227.740 0.105 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (653 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (60 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -187442,9 +187481,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.6 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 102.482 0.234 +84: Performance: 223.258 0.107 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187493,9 +187532,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.019 99.6 +84: Time: 0.014 0.014 99.8 84: (ns/day) (hour/ns) -84: Performance: 75.854 0.316 +84: Performance: 102.012 0.235 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187554,9 +187593,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.5 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 121.427 0.198 +84: Performance: 301.193 0.080 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187616,9 +187655,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.029 99.3 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 49.851 0.481 +84: Performance: 222.476 0.108 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187678,9 +187717,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.026 99.8 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 57.597 0.417 +84: Performance: 256.970 0.093 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187740,12 +187779,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.3 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 172.905 0.139 +84: Performance: 206.019 0.116 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (164 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (69 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -187803,9 +187842,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.1 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 205.025 0.117 +84: Performance: 239.899 0.100 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187862,9 +187901,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 98.8 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 227.337 0.106 +84: Performance: 262.231 0.092 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187923,9 +187962,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.0 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 204.964 0.117 +84: Performance: 342.769 0.070 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187985,9 +188024,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 98.8 +84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) -84: Performance: 231.392 0.104 +84: Performance: 217.359 0.110 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188047,9 +188086,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 98.9 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 239.516 0.100 +84: Performance: 237.686 0.101 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -188109,12 +188148,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.009 0.009 99.1 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 170.611 0.141 +84: Performance: 242.772 0.099 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (86 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (58 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -188164,9 +188203,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.4 +84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) -84: Performance: 177.304 0.135 +84: Performance: 188.807 0.127 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188215,9 +188254,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 98.7 +84: Time: 0.005 0.005 99.4 84: (ns/day) (hour/ns) -84: Performance: 345.363 0.069 +84: Performance: 324.344 0.074 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188268,9 +188307,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.004 0.004 99.0 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 348.627 0.069 +84: Performance: 290.170 0.083 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188322,9 +188361,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.4 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 221.883 0.108 +84: Performance: 232.739 0.103 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188376,9 +188415,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.006 0.006 99.4 +84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) -84: Performance: 243.926 0.098 +84: Performance: 170.725 0.141 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -188430,12 +188469,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.047 0.047 99.8 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 30.976 0.775 +84: Performance: 245.491 0.098 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (111 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (61 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -188485,9 +188524,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 99.4 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 186.991 0.128 +84: Performance: 205.552 0.117 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188536,9 +188575,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 98.5 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 280.639 0.086 +84: Performance: 243.050 0.099 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188589,9 +188628,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.005 0.005 99.2 +84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) -84: Performance: 320.998 0.075 +84: Performance: 198.498 0.121 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188643,9 +188682,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.007 0.007 99.0 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 214.924 0.112 +84: Performance: 233.905 0.103 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188697,9 +188736,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.138 0.138 99.9 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 10.652 2.253 +84: Performance: 240.498 0.100 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188751,12 +188790,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.3 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 150.427 0.160 +84: Performance: 258.447 0.093 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (387 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (63 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -188801,9 +188840,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.068 1.068 100.0 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 1.376 17.448 +84: Performance: 211.966 0.113 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188847,9 +188886,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.369 1.369 100.0 +84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) -84: Performance: 1.073 22.372 +84: Performance: 215.262 0.111 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188903,9 +188942,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.475 0.475 100.0 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 3.091 7.765 +84: Performance: 245.863 0.098 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188960,9 +188999,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.536 1.536 100.0 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 0.956 25.095 +84: Performance: 244.876 0.098 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189017,9 +189056,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.368 0.368 100.0 +84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) -84: Performance: 3.994 6.010 +84: Performance: 210.475 0.114 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -189074,12 +189113,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.287 1.290 99.8 +84: Time: 0.006 0.006 99.4 84: (ns/day) (hour/ns) -84: Performance: 1.139 21.075 +84: Performance: 252.142 0.095 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (7355 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (66 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -189132,9 +189171,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.260 0.260 100.0 +84: Time: 0.007 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 5.646 4.251 +84: Performance: 195.234 0.123 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189186,9 +189225,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.336 0.336 100.0 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 4.370 5.492 +84: Performance: 272.123 0.088 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189242,9 +189281,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.207 0.207 100.0 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 7.104 3.378 +84: Performance: 382.646 0.063 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189299,9 +189338,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.465 0.465 100.0 +84: Time: 0.006 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 3.157 7.603 +84: Performance: 225.712 0.106 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189356,9 +189395,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.406 0.406 100.0 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 3.620 6.630 +84: Performance: 223.081 0.108 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -189413,12 +189452,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.277 0.277 100.0 +84: Time: 0.006 0.006 99.5 84: (ns/day) (hour/ns) -84: Performance: 5.300 4.528 +84: Performance: 240.752 0.100 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (3387 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (60 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -189463,9 +189502,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.338 0.338 100.0 +84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) -84: Performance: 4.344 5.525 +84: Performance: 156.635 0.153 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189509,9 +189548,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.037 99.8 +84: Time: 0.004 0.004 99.4 84: (ns/day) (hour/ns) -84: Performance: 40.132 0.598 +84: Performance: 343.419 0.070 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189557,9 +189596,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.032 0.034 94.1 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 42.809 0.561 +84: Performance: 252.919 0.095 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189606,9 +189645,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.046 0.046 99.8 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 31.979 0.750 +84: Performance: 229.470 0.105 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189655,9 +189694,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.030 99.7 +84: Time: 0.007 0.007 99.5 84: (ns/day) (hour/ns) -84: Performance: 49.687 0.483 +84: Performance: 217.574 0.110 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189704,12 +189743,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.133 0.133 99.9 +84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) -84: Performance: 11.062 2.170 +84: Performance: 191.728 0.125 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (755 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (64 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -189754,9 +189793,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.6 +84: Time: 0.008 0.008 99.6 84: (ns/day) (hour/ns) -84: Performance: 62.533 0.384 +84: Performance: 181.167 0.132 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189800,9 +189839,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.019 99.6 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 75.600 0.317 +84: Performance: 310.248 0.077 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189848,9 +189887,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.040 0.040 99.8 +84: Time: 0.005 0.005 99.5 84: (ns/day) (hour/ns) -84: Performance: 36.667 0.655 +84: Performance: 311.929 0.077 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189897,9 +189936,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.037 99.7 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 39.177 0.613 +84: Performance: 215.172 0.112 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189946,9 +189985,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.045 0.046 99.7 +84: Time: 0.007 0.007 99.6 84: (ns/day) (hour/ns) -84: Performance: 32.208 0.745 +84: Performance: 218.275 0.110 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189995,12 +190034,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.092 0.093 99.9 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 15.874 1.512 +84: Performance: 252.019 0.095 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (448 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (60 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -190049,9 +190088,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.029 0.029 99.8 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 50.326 0.477 +84: Performance: 173.553 0.138 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190099,9 +190138,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.4 +84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) -84: Performance: 143.170 0.168 +84: Performance: 201.327 0.119 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190159,9 +190198,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.018 0.018 99.7 +84: Time: 0.010 0.010 99.8 84: (ns/day) (hour/ns) -84: Performance: 79.778 0.301 +84: Performance: 144.945 0.166 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190220,9 +190259,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.030 0.030 99.5 +84: Time: 0.008 0.008 99.8 84: (ns/day) (hour/ns) -84: Performance: 49.432 0.486 +84: Performance: 179.442 0.134 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190281,9 +190320,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.049 0.049 99.9 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 29.808 0.805 +84: Performance: 177.662 0.135 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -190342,12 +190381,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.195 0.195 100.0 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 7.520 3.192 +84: Performance: 174.883 0.137 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (472 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (77 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -190404,9 +190443,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.798 0.798 100.0 +84: Time: 0.010 0.010 99.8 84: (ns/day) (hour/ns) -84: Performance: 1.840 13.045 +84: Performance: 141.867 0.169 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190462,9 +190501,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.242 0.242 100.0 +84: Time: 0.007 0.007 99.7 84: (ns/day) (hour/ns) -84: Performance: 6.073 3.952 +84: Performance: 198.761 0.121 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190522,9 +190561,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.113 0.113 100.0 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 12.944 1.854 +84: Performance: 191.287 0.125 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190583,9 +190622,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.035 0.035 99.9 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 42.397 0.566 +84: Performance: 176.769 0.136 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190644,9 +190683,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.063 0.063 99.9 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 23.373 1.027 +84: Performance: 183.992 0.130 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190705,12 +190744,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.7 +84: Time: 0.009 0.009 99.7 84: (ns/day) (hour/ns) -84: Performance: 72.110 0.333 +84: Performance: 171.576 0.140 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (1646 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (75 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -190759,9 +190798,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.048 0.048 99.9 +84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) -84: Performance: 30.751 0.780 +84: Performance: 131.947 0.182 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190809,9 +190848,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.063 0.063 99.9 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 23.305 1.030 +84: Performance: 180.557 0.133 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190861,9 +190900,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.017 99.6 +84: Time: 0.006 0.006 99.6 84: (ns/day) (hour/ns) -84: Performance: 86.666 0.277 +84: Performance: 238.284 0.101 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190914,9 +190953,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.024 0.024 99.8 +84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) -84: Performance: 60.526 0.397 +84: Performance: 130.127 0.184 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -190967,9 +191006,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.034 0.034 99.8 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 42.928 0.559 +84: Performance: 100.695 0.238 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -191020,12 +191059,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.038 0.038 99.6 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 38.342 0.626 +84: Performance: 109.382 0.219 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (399 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (96 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -191070,9 +191109,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.028 99.7 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 52.879 0.454 +84: Performance: 138.434 0.173 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191116,9 +191155,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.273 0.273 100.0 +84: Time: 0.006 0.006 99.2 84: (ns/day) (hour/ns) -84: Performance: 5.382 4.459 +84: Performance: 235.866 0.102 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191172,9 +191211,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.095 0.096 99.9 +84: Time: 0.007 0.007 99.3 84: (ns/day) (hour/ns) -84: Performance: 15.376 1.561 +84: Performance: 220.754 0.109 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191229,9 +191268,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.097 0.098 99.9 +84: Time: 0.009 0.009 99.2 84: (ns/day) (hour/ns) -84: Performance: 15.058 1.594 +84: Performance: 161.467 0.149 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191286,9 +191325,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.022 99.5 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 67.506 0.356 +84: Performance: 141.714 0.169 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -191343,12 +191382,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.028 99.6 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 52.305 0.459 +84: Performance: 163.833 0.146 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (661 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (87 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -191401,9 +191440,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.025 0.025 99.7 +84: Time: 0.009 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 58.465 0.411 +84: Performance: 154.262 0.156 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191455,9 +191494,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.016 0.016 99.5 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 91.075 0.264 +84: Performance: 184.372 0.130 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191511,9 +191550,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.028 0.028 99.7 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 52.732 0.455 +84: Performance: 150.840 0.159 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191568,9 +191607,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.270 0.270 100.0 +84: Time: 0.014 0.014 99.6 84: (ns/day) (hour/ns) -84: Performance: 5.442 4.410 +84: Performance: 104.790 0.229 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191625,9 +191664,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.019 0.019 99.5 +84: Time: 0.008 0.008 99.1 84: (ns/day) (hour/ns) -84: Performance: 76.592 0.313 +84: Performance: 181.712 0.132 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191682,12 +191721,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.017 0.017 99.5 +84: Time: 0.025 0.025 99.7 84: (ns/day) (hour/ns) -84: Performance: 84.097 0.285 +84: Performance: 59.269 0.405 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (463 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (109 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -191732,9 +191771,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.6 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 68.848 0.349 +84: Performance: 145.623 0.165 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191778,9 +191817,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 98.9 +84: Time: 0.010 0.010 99.4 84: (ns/day) (hour/ns) -84: Performance: 104.159 0.230 +84: Performance: 149.124 0.161 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191826,9 +191865,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.053 0.053 99.8 +84: Time: 0.010 0.010 99.1 84: (ns/day) (hour/ns) -84: Performance: 27.659 0.868 +84: Performance: 152.868 0.157 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191875,9 +191914,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.261 0.261 100.0 +84: Time: 0.012 0.012 99.6 84: (ns/day) (hour/ns) -84: Performance: 5.624 4.268 +84: Performance: 124.855 0.192 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191924,9 +191963,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.046 0.046 99.9 +84: Time: 0.008 0.008 99.7 84: (ns/day) (hour/ns) -84: Performance: 31.606 0.759 +84: Performance: 177.605 0.135 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191973,12 +192012,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.051 0.051 99.8 +84: Time: 0.011 0.011 99.8 84: (ns/day) (hour/ns) -84: Performance: 28.835 0.832 +84: Performance: 137.430 0.175 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (579 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (99 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -192023,9 +192062,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.012 99.3 +84: Time: 0.014 0.014 99.8 84: (ns/day) (hour/ns) -84: Performance: 118.873 0.202 +84: Performance: 107.590 0.223 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192069,9 +192108,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.010 0.010 99.2 +84: Time: 0.012 0.012 99.7 84: (ns/day) (hour/ns) -84: Performance: 139.966 0.171 +84: Performance: 125.475 0.191 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192125,9 +192164,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.022 99.6 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 67.380 0.356 +84: Performance: 108.933 0.220 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192182,9 +192221,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.026 0.026 99.5 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 56.767 0.423 +84: Performance: 111.066 0.216 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192239,9 +192278,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.011 0.011 99.3 +84: Time: 0.015 0.015 99.7 84: (ns/day) (hour/ns) -84: Performance: 138.596 0.173 +84: Performance: 97.103 0.247 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -192296,12 +192335,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.6 +84: Time: 0.013 0.013 99.7 84: (ns/day) (hour/ns) -84: Performance: 73.113 0.328 +84: Performance: 111.435 0.215 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (181 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (118 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -192356,9 +192395,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.027 99.6 +84: Time: 0.018 0.018 99.7 84: (ns/day) (hour/ns) -84: Performance: 53.562 0.448 +84: Performance: 82.808 0.290 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192412,9 +192451,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.027 0.027 99.5 +84: Time: 0.011 0.011 99.4 84: (ns/day) (hour/ns) -84: Performance: 53.764 0.446 +84: Performance: 128.506 0.187 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192478,9 +192517,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.008 0.008 98.8 +84: Time: 0.010 0.010 99.3 84: (ns/day) (hour/ns) -84: Performance: 173.719 0.138 +84: Performance: 147.768 0.162 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192545,9 +192584,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.037 0.037 99.6 +84: Time: 0.012 0.012 99.4 84: (ns/day) (hour/ns) -84: Performance: 39.334 0.610 +84: Performance: 123.991 0.194 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192612,9 +192651,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.522 0.522 100.0 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 2.815 8.525 +84: Performance: 120.746 0.199 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192679,12 +192718,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.250 0.250 100.0 +84: Time: 0.012 0.012 99.5 84: (ns/day) (hour/ns) -84: Performance: 5.875 4.085 +84: Performance: 126.314 0.190 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (1102 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (113 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -192729,9 +192768,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.666 1.666 100.0 +84: Time: 0.010 0.010 99.6 84: (ns/day) (hour/ns) -84: Performance: 0.882 27.222 +84: Performance: 139.991 0.171 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192775,9 +192814,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.023 99.6 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 65.196 0.368 +84: Performance: 154.711 0.155 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192823,9 +192862,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.250 0.250 100.0 +84: Time: 0.007 0.007 99.4 84: (ns/day) (hour/ns) -84: Performance: 5.877 4.084 +84: Performance: 212.449 0.113 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192872,9 +192911,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.5 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 69.913 0.343 +84: Performance: 179.546 0.134 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192921,9 +192960,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.5 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 70.359 0.341 +84: Performance: 190.336 0.126 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192970,18 +193009,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.014 0.014 99.3 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 106.458 0.225 +84: Performance: 151.411 0.159 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (2130 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (23472 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (81 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2313 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (23521 ms total) +84: [==========] 25 tests from 1 test suite ran. (2462 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 23.54 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 2.48 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -193044,18 +193083,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.0%. +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.350 0.175 199.9 +85: Time: 0.018 0.009 198.3 85: (ns/day) (hour/ns) -85: Performance: 8.396 2.858 +85: Performance: 166.361 0.144 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193108,18 +193147,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. +85: Average load imbalance: 1.3%. 85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 197.4 +85: Time: 0.011 0.006 198.5 85: (ns/day) (hour/ns) -85: Performance: 106.432 0.225 +85: Performance: 253.747 0.095 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193181,20 +193220,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 8.1%. -85: The balanceable part of the MD step is 25%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.4%. +85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 63 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.055 0.029 191.6 +85: Time: 0.010 0.005 198.1 85: (ns/day) (hour/ns) -85: Performance: 51.352 0.467 +85: Performance: 298.652 0.080 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193258,18 +193296,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 197.8 +85: Time: 0.014 0.007 198.7 85: (ns/day) (hour/ns) -85: Performance: 110.360 0.217 +85: Performance: 202.851 0.118 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193333,18 +193371,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 59 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.040 193.5 +85: Time: 0.024 0.012 199.1 85: (ns/day) (hour/ns) -85: Performance: 36.883 0.651 +85: Performance: 123.291 0.195 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -193408,21 +193446,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.5%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.3%. +85: Average load imbalance: 3.9%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 52 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.023 199.0 +85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 63.180 0.380 +85: Performance: 219.703 0.109 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (618 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (77 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -193484,18 +193522,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.5%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.2%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.205 0.102 199.8 +85: Time: 0.015 0.008 198.6 85: (ns/day) (hour/ns) -85: Performance: 14.347 1.673 +85: Performance: 191.002 0.126 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193556,18 +193594,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.4%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.7 +85: Time: 0.011 0.005 198.4 85: (ns/day) (hour/ns) -85: Performance: 184.750 0.130 +85: Performance: 270.119 0.089 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193630,18 +193668,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 2.8%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.027 0.014 191.2 +85: Time: 0.010 0.005 198.1 85: (ns/day) (hour/ns) -85: Performance: 103.029 0.233 +85: Performance: 289.101 0.083 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193705,18 +193743,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 3.6%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 198.7 +85: Time: 0.013 0.007 198.4 85: (ns/day) (hour/ns) -85: Performance: 91.575 0.262 +85: Performance: 225.432 0.106 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193780,18 +193818,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 19%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.1 +85: Time: 0.013 0.007 198.5 85: (ns/day) (hour/ns) -85: Performance: 105.568 0.227 +85: Performance: 218.414 0.110 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193854,28 +193892,22 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 30.8%. -85: The balanceable part of the MD step is 22%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 6.9%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: -85: NOTE: 6.9 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.048 199.6 +85: Time: 0.013 0.007 198.4 85: (ns/day) (hour/ns) -85: Performance: 30.866 0.778 +85: Performance: 224.005 0.107 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (416 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (66 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -193929,18 +193961,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.6%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 2.6%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.130 0.065 199.7 +85: Time: 0.014 0.007 198.5 85: (ns/day) (hour/ns) -85: Performance: 22.550 1.064 +85: Performance: 210.633 0.114 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193993,18 +194025,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.3%. -85: The balanceable part of the MD step is 22%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 54 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.6 +85: Time: 0.011 0.005 198.2 85: (ns/day) (hour/ns) -85: Performance: 97.028 0.247 +85: Performance: 273.046 0.088 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194058,25 +194090,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 15.4%. -85: The balanceable part of the MD step is 33%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.0%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 4.3%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: -85: NOTE: 5.0 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 67 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.018 198.5 +85: Time: 0.011 0.006 198.0 85: (ns/day) (hour/ns) -85: Performance: 83.839 0.286 +85: Performance: 265.240 0.090 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194132,18 +194158,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. +85: Average load imbalance: 3.3%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.022 0.011 197.8 +85: Time: 0.016 0.008 198.3 85: (ns/day) (hour/ns) -85: Performance: 131.534 0.182 +85: Performance: 179.272 0.134 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194199,18 +194225,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.2%. +85: Average load imbalance: 2.9%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 197.3 +85: Time: 0.012 0.006 198.4 85: (ns/day) (hour/ns) -85: Performance: 225.816 0.106 +85: Performance: 243.815 0.098 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -194266,21 +194292,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.4%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.2%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: 85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 197.2 +85: Time: 0.012 0.006 198.5 85: (ns/day) (hour/ns) -85: Performance: 114.407 0.210 +85: Performance: 251.345 0.095 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (486 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (71 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -194334,18 +194360,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 55 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 198.3 +85: Time: 0.014 0.007 198.7 85: (ns/day) (hour/ns) -85: Performance: 75.794 0.317 +85: Performance: 207.295 0.116 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194397,20 +194423,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.2%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.7%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.9%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.019 198.2 +85: Time: 0.010 0.005 198.0 85: (ns/day) (hour/ns) -85: Performance: 75.401 0.318 +85: Performance: 281.930 0.085 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194465,18 +194490,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.6%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 197.4 +85: Time: 0.009 0.005 198.2 85: (ns/day) (hour/ns) -85: Performance: 165.565 0.145 +85: Performance: 322.908 0.074 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194532,18 +194557,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.0%. +85: Average load imbalance: 2.8%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: -85: NOTE: 59 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 198.4 +85: Time: 0.016 0.008 198.9 85: (ns/day) (hour/ns) -85: Performance: 91.409 0.263 +85: Performance: 180.692 0.133 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194599,18 +194624,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.0%. +85: Average load imbalance: 3.9%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.061 0.031 198.8 +85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) -85: Performance: 48.019 0.500 +85: Performance: 214.913 0.112 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194666,21 +194691,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.5%. +85: Average load imbalance: 3.0%. 85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.019 198.7 +85: Time: 0.012 0.006 198.6 85: (ns/day) (hour/ns) -85: Performance: 75.460 0.318 +85: Performance: 247.483 0.097 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (342 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (65 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -194731,9 +194756,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.5 +85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) -85: Performance: 121.680 0.197 +85: Performance: 207.277 0.116 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194779,13 +194804,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.145 0.093 155.2 +85: Time: 0.009 0.005 198.3 85: (ns/day) (hour/ns) -85: Performance: 15.736 1.525 +85: Performance: 315.952 0.076 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194841,13 +194866,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.055 0.028 199.3 +85: Time: 0.010 0.005 198.4 85: (ns/day) (hour/ns) -85: Performance: 53.336 0.450 +85: Performance: 300.656 0.080 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194904,13 +194929,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 85 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.042 0.031 135.3 +85: Time: 0.013 0.006 198.7 85: (ns/day) (hour/ns) -85: Performance: 46.845 0.512 +85: Performance: 232.611 0.103 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -194967,13 +194992,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 57 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.3 +85: Time: 0.011 0.006 198.5 85: (ns/day) (hour/ns) -85: Performance: 105.725 0.227 +85: Performance: 255.589 0.094 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -195030,16 +195055,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 54 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.007 197.5 +85: Time: 0.012 0.006 198.6 85: (ns/day) (hour/ns) -85: Performance: 198.454 0.121 +85: Performance: 240.752 0.100 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (429 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (61 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -195094,13 +195119,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 41 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 198.9 +85: Time: 0.013 0.007 198.7 85: (ns/day) (hour/ns) -85: Performance: 74.004 0.324 +85: Performance: 224.499 0.107 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195154,13 +195179,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.015 0.008 196.8 +85: Time: 0.011 0.005 198.3 85: (ns/day) (hour/ns) -85: Performance: 189.466 0.127 +85: Performance: 277.036 0.087 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195216,13 +195241,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 71 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.041 0.035 119.6 +85: Time: 0.010 0.005 198.2 85: (ns/day) (hour/ns) -85: Performance: 42.433 0.566 +85: Performance: 288.749 0.083 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195283,9 +195308,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.5 +85: Time: 0.012 0.006 198.5 85: (ns/day) (hour/ns) -85: Performance: 110.703 0.217 +85: Performance: 250.869 0.096 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195342,13 +195367,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.011 187.4 +85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 135.328 0.177 +85: Performance: 222.951 0.108 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -195409,12 +195434,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 197.2 +85: Time: 0.015 0.007 198.5 85: (ns/day) (hour/ns) -85: Performance: 109.952 0.218 +85: Performance: 198.147 0.121 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (676 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (64 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -195461,13 +195486,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.042 0.021 199.0 +85: Time: 0.014 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 68.985 0.348 +85: Performance: 208.943 0.115 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195513,13 +195538,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.037 0.019 198.7 +85: Time: 0.010 0.005 197.6 85: (ns/day) (hour/ns) -85: Performance: 79.060 0.304 +85: Performance: 290.560 0.083 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195567,13 +195592,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 197.7 +85: Time: 0.008 0.004 197.4 85: (ns/day) (hour/ns) -85: Performance: 121.856 0.197 +85: Performance: 357.976 0.067 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195622,13 +195647,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 51 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.019 161.1 +85: Time: 0.015 0.008 198.5 85: (ns/day) (hour/ns) -85: Performance: 79.232 0.303 +85: Performance: 195.026 0.123 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195677,13 +195702,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 198.4 +85: Time: 0.014 0.007 198.5 85: (ns/day) (hour/ns) -85: Performance: 77.320 0.310 +85: Performance: 212.739 0.113 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195736,12 +195761,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.013 198.2 +85: Time: 0.011 0.006 198.4 85: (ns/day) (hour/ns) -85: Performance: 112.258 0.214 +85: Performance: 265.858 0.090 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (324 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (65 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -195788,13 +195813,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 42 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.016 0.008 197.1 +85: Time: 0.016 0.008 198.5 85: (ns/day) (hour/ns) -85: Performance: 184.734 0.130 +85: Performance: 187.998 0.128 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195840,13 +195865,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 59 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.018 198.5 +85: Time: 0.010 0.005 198.2 85: (ns/day) (hour/ns) -85: Performance: 82.552 0.291 +85: Performance: 300.341 0.080 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195894,13 +195919,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.012 186.8 +85: Time: 0.009 0.005 196.1 85: (ns/day) (hour/ns) -85: Performance: 120.982 0.198 +85: Performance: 307.776 0.078 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195949,13 +195974,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 59 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.076 0.038 199.2 +85: Time: 0.014 0.007 198.4 85: (ns/day) (hour/ns) -85: Performance: 38.712 0.620 +85: Performance: 204.964 0.117 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -196004,13 +196029,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.060 0.030 199.3 +85: Time: 0.018 0.009 198.6 85: (ns/day) (hour/ns) -85: Performance: 48.728 0.493 +85: Performance: 163.624 0.147 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -196059,16 +196084,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 3.856 1.928 200.0 +85: Time: 0.013 0.006 198.4 85: (ns/day) (hour/ns) -85: Performance: 0.762 31.506 +85: Performance: 232.862 0.103 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2674 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (69 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -196120,13 +196145,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 4.869 2.435 200.0 +85: Time: 0.015 0.008 198.7 85: (ns/day) (hour/ns) -85: Performance: 0.603 39.782 +85: Performance: 188.903 0.127 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196177,13 +196202,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.379 0.190 199.9 +85: Time: 0.009 0.005 198.2 85: (ns/day) (hour/ns) -85: Performance: 7.742 3.100 +85: Performance: 316.163 0.076 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196244,13 +196269,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.800 0.400 199.9 +85: Time: 0.010 0.005 198.3 85: (ns/day) (hour/ns) -85: Performance: 3.672 6.536 +85: Performance: 278.068 0.086 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196312,13 +196337,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.126 0.063 199.6 +85: Time: 0.013 0.006 198.5 85: (ns/day) (hour/ns) -85: Performance: 23.297 1.030 +85: Performance: 227.959 0.105 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196384,9 +196409,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 198.4 +85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 76.310 0.315 +85: Performance: 216.735 0.111 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -196448,16 +196473,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.026 0.014 188.7 +85: Time: 0.013 0.006 198.5 85: (ns/day) (hour/ns) -85: Performance: 107.796 0.223 +85: Performance: 227.060 0.106 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (4700 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (67 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -196517,13 +196542,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.018 198.9 +85: Time: 0.015 0.008 198.6 85: (ns/day) (hour/ns) -85: Performance: 82.678 0.290 +85: Performance: 191.269 0.125 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196582,13 +196607,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.072 0.036 199.2 +85: Time: 0.011 0.006 198.3 85: (ns/day) (hour/ns) -85: Performance: 40.899 0.587 +85: Performance: 257.227 0.093 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196649,13 +196674,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.202 0.101 199.8 +85: Time: 0.010 0.005 197.5 85: (ns/day) (hour/ns) -85: Performance: 14.518 1.653 +85: Performance: 296.282 0.081 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196717,13 +196742,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 199.0 +85: Time: 0.014 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 74.788 0.321 +85: Performance: 207.921 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196785,13 +196810,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.328 0.164 199.9 +85: Time: 0.014 0.007 198.4 85: (ns/day) (hour/ns) -85: Performance: 8.963 2.678 +85: Performance: 208.629 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196853,16 +196878,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 53 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.018 198.5 +85: Time: 0.012 0.006 196.6 85: (ns/day) (hour/ns) -85: Performance: 83.079 0.289 +85: Performance: 237.838 0.101 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1079 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (69 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -196914,13 +196939,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.031 0.016 198.6 +85: Time: 0.015 0.007 198.3 85: (ns/day) (hour/ns) -85: Performance: 92.620 0.259 +85: Performance: 197.883 0.121 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196971,13 +196996,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.019 0.010 197.5 +85: Time: 0.009 0.005 198.0 85: (ns/day) (hour/ns) -85: Performance: 149.654 0.160 +85: Performance: 309.959 0.077 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197030,13 +197055,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.110 0.055 199.5 +85: Time: 0.010 0.005 198.1 85: (ns/day) (hour/ns) -85: Performance: 26.523 0.905 +85: Performance: 301.229 0.080 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197090,13 +197115,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 46 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.036 0.019 190.4 +85: Time: 0.014 0.007 197.9 85: (ns/day) (hour/ns) -85: Performance: 78.636 0.305 +85: Performance: 210.058 0.114 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197154,9 +197179,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.7 +85: Time: 0.013 0.007 198.2 85: (ns/day) (hour/ns) -85: Performance: 96.929 0.248 +85: Performance: 224.540 0.107 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -197210,16 +197235,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 55 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 199.2 +85: Time: 0.011 0.006 198.0 85: (ns/day) (hour/ns) -85: Performance: 75.211 0.319 +85: Performance: 256.782 0.093 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (416 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (67 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -197271,13 +197296,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 198.0 +85: Time: 0.015 0.007 198.5 85: (ns/day) (hour/ns) -85: Performance: 148.746 0.161 +85: Performance: 196.988 0.122 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197328,13 +197353,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 78 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 198.6 +85: Time: 0.030 0.015 199.2 85: (ns/day) (hour/ns) -85: Performance: 75.199 0.319 +85: Performance: 98.166 0.244 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197387,13 +197412,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.044 0.024 182.3 +85: Time: 0.015 0.007 198.5 85: (ns/day) (hour/ns) -85: Performance: 60.948 0.394 +85: Performance: 196.900 0.122 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197447,13 +197472,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.042 0.021 199.0 +85: Time: 0.012 0.006 198.0 85: (ns/day) (hour/ns) -85: Performance: 68.886 0.348 +85: Performance: 233.781 0.103 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197507,13 +197532,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.352 0.176 199.8 +85: Time: 0.014 0.007 198.3 85: (ns/day) (hour/ns) -85: Performance: 8.348 2.875 +85: Performance: 215.105 0.112 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -197567,16 +197592,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.530 0.265 199.9 +85: Time: 0.015 0.008 198.4 85: (ns/day) (hour/ns) -85: Performance: 5.540 4.332 +85: Performance: 188.848 0.127 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (952 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (82 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -197623,17 +197648,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 0 % of the run time was spent in domain decomposition, -85: 11 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.064 0.032 196.1 +85: Time: 0.016 0.008 195.7 85: (ns/day) (hour/ns) -85: Performance: 45.256 0.530 +85: Performance: 176.891 0.136 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197679,13 +197700,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.075 0.039 193.5 +85: Time: 0.011 0.006 198.3 85: (ns/day) (hour/ns) -85: Performance: 37.997 0.632 +85: Performance: 262.762 0.091 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197741,13 +197762,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 51 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.007 189.9 +85: Time: 0.011 0.005 197.8 85: (ns/day) (hour/ns) -85: Performance: 213.924 0.112 +85: Performance: 275.870 0.087 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197804,13 +197825,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 54 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.048 159.5 +85: Time: 0.013 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 30.409 0.789 +85: Performance: 221.584 0.108 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197867,13 +197888,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.044 0.022 199.2 +85: Time: 0.013 0.007 198.7 85: (ns/day) (hour/ns) -85: Performance: 67.238 0.357 +85: Performance: 217.955 0.110 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197930,16 +197951,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 197.6 +85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) -85: Performance: 97.562 0.246 +85: Performance: 212.548 0.113 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (416 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (69 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -197994,13 +198015,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 198.9 +85: Time: 0.015 0.007 198.5 85: (ns/day) (hour/ns) -85: Performance: 85.806 0.280 +85: Performance: 198.316 0.121 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198054,13 +198075,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.023 199.2 +85: Time: 0.010 0.005 198.5 85: (ns/day) (hour/ns) -85: Performance: 63.648 0.377 +85: Performance: 294.751 0.081 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198116,13 +198137,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.013 0.006 198.1 +85: Time: 0.010 0.005 198.4 85: (ns/day) (hour/ns) -85: Performance: 227.202 0.106 +85: Performance: 278.546 0.086 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198179,13 +198200,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.050 0.025 199.2 +85: Time: 0.012 0.006 198.7 85: (ns/day) (hour/ns) -85: Performance: 58.511 0.410 +85: Performance: 238.261 0.101 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198242,13 +198263,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 70 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.046 0.023 199.0 +85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) -85: Performance: 63.786 0.376 +85: Performance: 213.850 0.112 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -198305,16 +198326,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 48 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 198.0 +85: Time: 0.014 0.007 198.8 85: (ns/day) (hour/ns) -85: Performance: 117.120 0.205 +85: Performance: 203.754 0.118 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (387 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (67 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -198361,13 +198382,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 198.8 +85: Time: 0.015 0.008 198.7 85: (ns/day) (hour/ns) -85: Performance: 91.223 0.263 +85: Performance: 192.525 0.125 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198413,13 +198434,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 43 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.011 0.005 196.5 +85: Time: 0.010 0.005 198.4 85: (ns/day) (hour/ns) -85: Performance: 270.807 0.089 +85: Performance: 282.130 0.085 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198467,13 +198488,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.012 198.4 +85: Time: 0.010 0.005 198.3 85: (ns/day) (hour/ns) -85: Performance: 127.087 0.189 +85: Performance: 293.767 0.082 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198522,13 +198543,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 49 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.055 0.028 199.4 +85: Time: 0.013 0.006 198.5 85: (ns/day) (hour/ns) -85: Performance: 53.370 0.450 +85: Performance: 229.697 0.104 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198577,13 +198598,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.504 0.252 199.9 +85: Time: 0.014 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 5.831 4.116 +85: Performance: 204.301 0.117 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -198632,16 +198653,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.033 0.017 198.6 +85: Time: 0.013 0.006 198.7 85: (ns/day) (hour/ns) -85: Performance: 87.973 0.273 +85: Performance: 233.245 0.103 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (896 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (67 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -198688,13 +198709,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 39 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.088 0.044 199.6 +85: Time: 0.015 0.008 198.9 85: (ns/day) (hour/ns) -85: Performance: 33.378 0.719 +85: Performance: 190.465 0.126 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198740,13 +198761,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 47 % of the run time was spent communicating energies, +85: NOTE: 44 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 198.5 +85: Time: 0.009 0.005 198.2 85: (ns/day) (hour/ns) -85: Performance: 98.181 0.244 +85: Performance: 320.555 0.075 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198798,9 +198819,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.014 187.3 +85: Time: 0.011 0.005 196.2 85: (ns/day) (hour/ns) -85: Performance: 108.722 0.221 +85: Performance: 267.306 0.090 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198853,9 +198874,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 198.5 +85: Time: 0.030 0.015 198.8 85: (ns/day) (hour/ns) -85: Performance: 85.385 0.281 +85: Performance: 97.123 0.247 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198904,13 +198925,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 45 % of the run time was spent communicating energies, +85: NOTE: 47 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.017 0.009 197.4 +85: Time: 0.013 0.006 198.8 85: (ns/day) (hour/ns) -85: Performance: 168.737 0.142 +85: Performance: 228.322 0.105 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198963,12 +198984,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.028 0.014 198.3 +85: Time: 0.013 0.006 198.6 85: (ns/day) (hour/ns) -85: Performance: 104.130 0.230 +85: Performance: 231.019 0.104 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (277 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (77 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -199023,14 +199044,14 @@ 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. 85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.075 0.038 198.8 +85: Time: 0.022 0.011 198.3 85: (ns/day) (hour/ns) -85: Performance: 38.940 0.616 +85: Performance: 133.549 0.180 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199083,15 +199104,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.6%. -85: The balanceable part of the MD step is 10%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 1.2%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.069 0.035 195.7 +85: Time: 0.016 0.008 197.8 85: (ns/day) (hour/ns) -85: Performance: 41.957 0.572 +85: Performance: 187.289 0.128 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199154,18 +199175,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.7%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. -85: +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: -85: NOTE: 8 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.017 198.2 +85: Time: 0.012 0.006 197.3 85: (ns/day) (hour/ns) -85: Performance: 84.479 0.284 +85: Performance: 241.077 0.100 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199229,15 +199247,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 4.1%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.821 0.411 199.8 +85: Time: 0.016 0.008 197.8 85: (ns/day) (hour/ns) -85: Performance: 3.575 6.713 +85: Performance: 179.012 0.134 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199301,18 +199319,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 6%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. -85: +85: Average load imbalance: 1.9%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: -85: NOTE: 6 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.052 0.026 198.7 +85: Time: 0.017 0.008 197.9 85: (ns/day) (hour/ns) -85: Performance: 55.597 0.432 +85: Performance: 175.606 0.137 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -199375,19 +199390,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.3%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.8%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.012 197.6 +85: Time: 0.016 0.008 197.5 85: (ns/day) (hour/ns) -85: Performance: 117.574 0.204 +85: Performance: 183.887 0.131 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (805 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (77 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -199449,15 +199465,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 61%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.020 0.010 197.1 +85: Time: 0.019 0.009 198.0 85: (ns/day) (hour/ns) -85: Performance: 143.019 0.168 +85: Performance: 156.910 0.153 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199518,15 +199534,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 1.4%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.012 197.3 +85: Time: 0.021 0.011 198.0 85: (ns/day) (hour/ns) -85: Performance: 118.208 0.203 +85: Performance: 136.447 0.176 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199589,18 +199605,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.3%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. -85: +85: Average load imbalance: 3.0%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: -85: NOTE: 7 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.018 0.009 196.1 +85: Time: 0.022 0.011 198.2 85: (ns/day) (hour/ns) -85: Performance: 157.044 0.153 +85: Performance: 129.757 0.185 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199664,15 +199677,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.4%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.2%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 197.6 +85: Time: 0.016 0.008 197.5 85: (ns/day) (hour/ns) -85: Performance: 117.235 0.205 +85: Performance: 178.011 0.135 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199736,15 +199749,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.7%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 3.1%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.118 0.063 187.6 +85: Time: 0.017 0.008 197.8 85: (ns/day) (hour/ns) -85: Performance: 23.383 1.026 +85: Performance: 174.932 0.137 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199808,18 +199821,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.011 197.3 +85: Time: 0.018 0.009 197.9 85: (ns/day) (hour/ns) -85: Performance: 127.816 0.188 +85: Performance: 164.671 0.146 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (284 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (86 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -199873,18 +199886,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. -85: +85: Average load imbalance: 1.6%. +85: The balanceable part of the MD step is 59%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: -85: NOTE: 12 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.048 199.3 +85: Time: 0.035 0.018 198.8 85: (ns/day) (hour/ns) -85: Performance: 30.792 0.779 +85: Performance: 83.595 0.287 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199937,18 +199947,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.2%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. -85: +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 58%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: -85: NOTE: 6 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 197.8 +85: Time: 0.013 0.007 197.4 85: (ns/day) (hour/ns) -85: Performance: 96.945 0.248 +85: Performance: 216.549 0.111 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200003,15 +200010,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. +85: Average load imbalance: 3.4%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 197.5 +85: Time: 0.015 0.007 197.5 85: (ns/day) (hour/ns) -85: Performance: 114.673 0.209 +85: Performance: 199.085 0.121 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200067,15 +200074,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.6%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.4%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.045 0.023 198.6 +85: Time: 0.017 0.009 197.9 85: (ns/day) (hour/ns) -85: Performance: 64.181 0.374 +85: Performance: 170.095 0.141 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200131,15 +200138,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.012 197.6 +85: Time: 0.017 0.009 197.6 85: (ns/day) (hour/ns) -85: Performance: 124.431 0.193 +85: Performance: 167.292 0.143 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -200195,18 +200202,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.7%. -85: The balanceable part of the MD step is 5%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 4.0%. +85: The balanceable part of the MD step is 29%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.2%. 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.047 0.024 198.3 +85: Time: 0.017 0.009 197.9 85: (ns/day) (hour/ns) -85: Performance: 61.758 0.389 +85: Performance: 171.523 0.140 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (297 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (86 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -200254,9 +200261,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.023 0.012 197.2 +85: Time: 0.017 0.009 197.8 85: (ns/day) (hour/ns) -85: Performance: 125.529 0.191 +85: Performance: 169.487 0.142 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200303,9 +200310,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.054 0.027 196.5 +85: Time: 0.012 0.006 197.3 85: (ns/day) (hour/ns) -85: Performance: 53.462 0.449 +85: Performance: 232.449 0.103 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200361,13 +200368,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.047 0.024 198.2 +85: Time: 0.014 0.007 197.4 85: (ns/day) (hour/ns) -85: Performance: 62.384 0.385 +85: Performance: 213.969 0.112 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200425,9 +200429,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.062 0.031 198.8 +85: Time: 0.017 0.008 197.3 85: (ns/day) (hour/ns) -85: Performance: 47.310 0.507 +85: Performance: 175.096 0.137 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200485,9 +200489,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 192.8 +85: Time: 0.018 0.009 197.6 85: (ns/day) (hour/ns) -85: Performance: 114.461 0.210 +85: Performance: 163.628 0.147 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -200545,12 +200549,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.025 0.013 192.5 +85: Time: 0.017 0.009 197.5 85: (ns/day) (hour/ns) -85: Performance: 111.826 0.215 +85: Performance: 171.812 0.140 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (528 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (77 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -200606,9 +200610,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.020 162.4 +85: Time: 0.022 0.011 198.0 85: (ns/day) (hour/ns) -85: Performance: 74.766 0.321 +85: Performance: 134.480 0.178 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200663,9 +200667,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.040 0.020 197.4 +85: Time: 0.013 0.007 197.1 85: (ns/day) (hour/ns) -85: Performance: 72.333 0.332 +85: Performance: 223.315 0.107 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200721,13 +200725,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 17 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.048 0.024 198.3 +85: Time: 0.013 0.006 197.0 85: (ns/day) (hour/ns) -85: Performance: 60.615 0.396 +85: Performance: 227.362 0.106 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200785,9 +200786,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 197.7 +85: Time: 0.039 0.020 198.9 85: (ns/day) (hour/ns) -85: Performance: 90.831 0.264 +85: Performance: 75.132 0.319 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200845,9 +200846,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 198.1 +85: Time: 0.016 0.008 197.7 85: (ns/day) (hour/ns) -85: Performance: 89.954 0.267 +85: Performance: 180.777 0.133 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200905,12 +200906,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.039 0.020 198.2 +85: Time: 0.016 0.008 197.5 85: (ns/day) (hour/ns) -85: Performance: 73.805 0.325 +85: Performance: 178.114 0.135 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (276 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (89 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -200958,9 +200959,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 197.7 +85: Time: 0.019 0.009 198.0 85: (ns/day) (hour/ns) -85: Performance: 97.710 0.246 +85: Performance: 156.794 0.153 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201007,9 +201008,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.030 0.015 197.8 +85: Time: 0.015 0.008 197.6 85: (ns/day) (hour/ns) -85: Performance: 96.744 0.248 +85: Performance: 195.752 0.123 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201058,9 +201059,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.054 0.029 186.8 +85: Time: 0.013 0.007 197.4 85: (ns/day) (hour/ns) -85: Performance: 50.685 0.474 +85: Performance: 222.738 0.108 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201110,9 +201111,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.087 0.055 157.1 +85: Time: 0.018 0.009 197.4 85: (ns/day) (hour/ns) -85: Performance: 26.531 0.905 +85: Performance: 160.109 0.150 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201162,9 +201163,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.056 0.028 198.5 +85: Time: 0.016 0.008 197.6 85: (ns/day) (hour/ns) -85: Performance: 52.506 0.457 +85: Performance: 184.532 0.130 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -201214,12 +201215,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.038 0.019 198.0 +85: Time: 0.025 0.012 198.3 85: (ns/day) (hour/ns) -85: Performance: 77.263 0.311 +85: Performance: 118.236 0.203 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (341 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (82 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -201267,9 +201268,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.040 0.020 198.5 +85: Time: 0.019 0.010 198.0 85: (ns/day) (hour/ns) -85: Performance: 72.692 0.330 +85: Performance: 151.411 0.159 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201315,13 +201316,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 41 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.130 0.065 198.4 +85: Time: 0.014 0.007 197.4 85: (ns/day) (hour/ns) -85: Performance: 22.490 1.067 +85: Performance: 209.068 0.115 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201378,9 +201376,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.029 0.015 197.5 +85: Time: 0.013 0.007 197.5 85: (ns/day) (hour/ns) -85: Performance: 100.977 0.238 +85: Performance: 220.143 0.109 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201438,9 +201436,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.050 0.025 198.2 +85: Time: 0.017 0.008 198.0 85: (ns/day) (hour/ns) -85: Performance: 57.782 0.415 +85: Performance: 174.677 0.137 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201498,9 +201496,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.035 0.018 197.5 +85: Time: 0.018 0.009 197.7 85: (ns/day) (hour/ns) -85: Performance: 83.589 0.287 +85: Performance: 163.695 0.147 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -201558,12 +201556,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.138 0.074 185.9 +85: Time: 0.025 0.013 198.6 85: (ns/day) (hour/ns) -85: Performance: 19.754 1.215 +85: Performance: 114.735 0.209 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (399 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (81 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -201621,9 +201619,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.096 0.048 199.1 +85: Time: 0.019 0.010 198.1 85: (ns/day) (hour/ns) -85: Performance: 30.568 0.785 +85: Performance: 152.215 0.158 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201680,9 +201678,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.062 0.031 198.6 +85: Time: 0.016 0.008 197.8 85: (ns/day) (hour/ns) -85: Performance: 47.272 0.508 +85: Performance: 181.978 0.132 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201749,9 +201747,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.077 0.039 198.6 +85: Time: 0.018 0.009 197.9 85: (ns/day) (hour/ns) -85: Performance: 37.644 0.638 +85: Performance: 164.254 0.146 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201819,9 +201817,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.086 0.043 198.9 +85: Time: 0.018 0.009 197.8 85: (ns/day) (hour/ns) -85: Performance: 34.015 0.706 +85: Performance: 159.762 0.150 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201889,9 +201887,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.123 0.062 199.3 +85: Time: 0.018 0.009 197.4 85: (ns/day) (hour/ns) -85: Performance: 23.840 1.007 +85: Performance: 164.949 0.145 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201959,12 +201957,12 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.048 0.025 196.2 +85: Time: 0.060 0.030 199.3 85: (ns/day) (hour/ns) -85: Performance: 59.814 0.401 +85: Performance: 48.751 0.492 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (731 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (110 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -202012,9 +202010,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.055 0.028 198.8 +85: Time: 0.017 0.009 198.1 85: (ns/day) (hour/ns) -85: Performance: 53.353 0.450 +85: Performance: 166.543 0.144 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202061,9 +202059,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.034 0.027 125.2 +85: Time: 0.014 0.007 197.7 85: (ns/day) (hour/ns) -85: Performance: 53.412 0.449 +85: Performance: 200.831 0.120 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202112,9 +202110,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.037 0.019 198.0 +85: Time: 0.013 0.007 197.6 85: (ns/day) (hour/ns) -85: Performance: 78.636 0.305 +85: Performance: 218.697 0.110 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202164,9 +202162,9 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.073 0.039 189.4 +85: Time: 0.018 0.009 198.1 85: (ns/day) (hour/ns) -85: Performance: 38.118 0.630 +85: Performance: 157.489 0.152 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202215,13 +202213,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.109 0.055 197.9 +85: Time: 0.016 0.008 198.0 85: (ns/day) (hour/ns) -85: Performance: 26.741 0.898 +85: Performance: 179.123 0.134 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -202270,22 +202265,19 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 15 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.097 0.049 199.3 +85: Time: 0.019 0.010 198.3 85: (ns/day) (hour/ns) -85: Performance: 30.231 0.794 +85: Performance: 151.554 0.158 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (522 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (19286 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (77 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1881 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (19347 ms total) +85: [==========] 25 tests from 1 test suite ran. (2118 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 19.37 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 2.13 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -202352,9 +202344,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.929 1.930 100.0 +86: Time: 0.011 0.011 99.4 86: (ns/day) (hour/ns) -86: Performance: 0.761 31.529 +86: Performance: 131.420 0.183 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202411,9 +202403,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.341 0.341 100.0 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 4.303 5.577 +86: Performance: 222.750 0.108 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202480,9 +202472,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.227 0.227 100.0 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 6.475 3.707 +86: Performance: 246.187 0.097 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202550,9 +202542,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.423 0.423 99.9 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 3.472 6.912 +86: Performance: 178.672 0.134 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202620,9 +202612,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.167 0.173 96.8 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 8.488 2.828 +86: Performance: 196.611 0.122 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202690,12 +202682,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.101 0.101 99.9 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 14.496 1.656 +86: Performance: 200.978 0.119 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (6842 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1791 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -202753,9 +202745,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.250 0.251 100.0 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 5.863 4.094 +86: Performance: 169.163 0.142 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202812,9 +202804,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 131.118 0.183 +86: Performance: 213.976 0.112 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202873,9 +202865,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) -86: Performance: 132.860 0.181 +86: Performance: 242.859 0.099 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202935,9 +202927,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.136 0.136 99.9 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 10.821 2.218 +86: Performance: 179.761 0.134 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -202997,9 +202989,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.108 0.108 99.9 +86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) -86: Performance: 13.608 1.764 +86: Performance: 197.829 0.121 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -203059,12 +203051,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 123.234 0.195 +86: Performance: 193.413 0.124 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3225 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1781 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -203122,9 +203114,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.6 +86: Time: 0.011 0.011 99.4 86: (ns/day) (hour/ns) -86: Performance: 69.358 0.346 +86: Performance: 136.170 0.176 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203181,9 +203173,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.708 1.709 100.0 +86: Time: 0.006 0.006 99.0 86: (ns/day) (hour/ns) -86: Performance: 0.860 27.917 +86: Performance: 252.359 0.095 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203242,9 +203234,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.380 1.380 100.0 +86: Time: 0.005 0.005 99.0 86: (ns/day) (hour/ns) -86: Performance: 1.064 22.554 +86: Performance: 279.735 0.086 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203304,9 +203296,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.021 0.021 99.5 +86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 70.714 0.339 +86: Performance: 196.925 0.122 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203366,9 +203358,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.2 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 114.648 0.209 +86: Performance: 193.772 0.124 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -203428,12 +203420,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.5 +86: Time: 0.012 0.012 99.4 86: (ns/day) (hour/ns) -86: Performance: 77.343 0.310 +86: Performance: 125.611 0.191 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (7086 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1783 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -203487,9 +203479,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.5 +86: Time: 0.013 0.013 99.4 86: (ns/day) (hour/ns) -86: Performance: 98.938 0.243 +86: Performance: 109.134 0.220 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203542,9 +203534,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 96.6 +86: Time: 0.017 0.017 99.7 86: (ns/day) (hour/ns) -86: Performance: 146.796 0.163 +86: Performance: 86.503 0.277 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203607,9 +203599,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.5 +86: Time: 0.039 0.039 99.8 86: (ns/day) (hour/ns) -86: Performance: 197.518 0.122 +86: Performance: 37.912 0.633 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203673,9 +203665,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.635 0.635 100.0 +86: Time: 0.026 0.026 99.7 86: (ns/day) (hour/ns) -86: Performance: 2.311 10.384 +86: Performance: 56.924 0.422 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203739,9 +203731,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.024 99.6 +86: Time: 0.012 0.012 99.5 86: (ns/day) (hour/ns) -86: Performance: 62.479 0.384 +86: Performance: 119.465 0.201 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203805,12 +203797,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.0 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 143.748 0.167 +86: Performance: 186.132 0.129 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3612 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1850 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -203864,9 +203856,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.675 0.676 100.0 +86: Time: 0.013 0.013 99.4 86: (ns/day) (hour/ns) -86: Performance: 2.174 11.040 +86: Performance: 112.397 0.214 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203919,9 +203911,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 98.7 +86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 104.376 0.230 +86: Performance: 221.676 0.108 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203976,9 +203968,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.007 98.7 +86: Time: 0.005 0.005 98.9 86: (ns/day) (hour/ns) -86: Performance: 223.851 0.107 +86: Performance: 289.856 0.083 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204034,9 +204026,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.026 99.0 +86: Time: 0.006 0.006 99.0 86: (ns/day) (hour/ns) -86: Performance: 57.085 0.420 +86: Performance: 245.559 0.098 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204092,9 +204084,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.089 0.089 99.9 +86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 16.431 1.461 +86: Performance: 215.180 0.112 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -204150,12 +204142,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.026 98.5 +86: Time: 0.007 0.007 99.1 86: (ns/day) (hour/ns) -86: Performance: 57.488 0.417 +86: Performance: 214.685 0.112 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3843 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1950 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -204209,9 +204201,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.031 0.031 99.7 +86: Time: 0.010 0.010 99.3 86: (ns/day) (hour/ns) -86: Performance: 47.901 0.501 +86: Performance: 153.520 0.156 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204264,9 +204256,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.026 0.026 99.6 +86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) -86: Performance: 55.503 0.432 +86: Performance: 244.187 0.098 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204321,9 +204313,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.648 0.649 100.0 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 2.265 10.597 +86: Performance: 284.949 0.084 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204379,9 +204371,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 2.939 2.939 100.0 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 0.500 48.027 +86: Performance: 215.353 0.111 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204437,9 +204429,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.712 0.712 100.0 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 2.062 11.640 +86: Performance: 199.727 0.120 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -204495,12 +204487,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.3 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 251.555 0.095 +86: Performance: 212.259 0.113 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (7254 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1766 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -204554,9 +204546,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.163 0.163 100.0 +86: Time: 0.007 0.007 99.3 86: (ns/day) (hour/ns) -86: Performance: 9.014 2.663 +86: Performance: 196.761 0.122 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204609,9 +204601,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.7 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 92.709 0.259 +86: Performance: 239.311 0.100 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204674,9 +204666,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.8 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 318.591 0.075 +86: Performance: 249.781 0.096 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204740,9 +204732,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 212.061 0.113 +86: Performance: 162.240 0.148 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204808,7 +204800,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 206.905 0.116 +86: Performance: 206.510 0.116 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204872,12 +204864,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 261.131 0.092 +86: Performance: 202.398 0.119 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2139 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1790 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -204931,9 +204923,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.7 +86: Time: 0.011 0.011 99.4 86: (ns/day) (hour/ns) -86: Performance: 113.097 0.212 +86: Performance: 137.280 0.175 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204986,9 +204978,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.005 99.0 +86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) -86: Performance: 324.857 0.074 +86: Performance: 194.555 0.123 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205043,9 +205035,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 207.483 0.116 +86: Performance: 238.894 0.100 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205101,9 +205093,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.6 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 168.198 0.143 +86: Performance: 201.815 0.119 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205159,9 +205151,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.008 0.008 99.2 86: (ns/day) (hour/ns) -86: Performance: 192.086 0.125 +86: Performance: 176.153 0.136 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -205217,12 +205209,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.2 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 233.250 0.103 +86: Performance: 203.791 0.118 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2039 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1801 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -205276,9 +205268,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.4 +86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 173.891 0.138 +86: Performance: 149.634 0.160 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205331,9 +205323,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.164 0.164 100.0 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 8.930 2.688 +86: Performance: 170.938 0.140 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205388,9 +205380,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.186 0.186 100.0 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 7.914 3.033 +86: Performance: 250.085 0.096 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205446,9 +205438,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.460 0.461 100.0 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 3.189 7.526 +86: Performance: 212.845 0.113 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205504,9 +205496,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.3 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 305.449 0.079 +86: Performance: 176.830 0.136 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -205562,12 +205554,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.078 0.078 99.9 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 18.741 1.281 +86: Performance: 179.092 0.134 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (3369 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1957 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -205625,9 +205617,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.7 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 126.185 0.190 +86: Performance: 128.681 0.187 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205684,9 +205676,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.6 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 222.364 0.108 +86: Performance: 193.912 0.124 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205753,9 +205745,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 99.4 +86: Time: 0.007 0.007 99.7 86: (ns/day) (hour/ns) -86: Performance: 307.860 0.078 +86: Performance: 222.364 0.108 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205823,9 +205815,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 216.526 0.111 +86: Performance: 139.358 0.172 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205893,9 +205885,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.418 1.418 100.0 +86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) -86: Performance: 1.035 23.178 +86: Performance: 151.332 0.159 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205963,12 +205955,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.5 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 257.002 0.093 +86: Performance: 152.452 0.157 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (3646 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1749 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -206026,9 +206018,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.7 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 140.560 0.171 +86: Performance: 128.635 0.187 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206085,9 +206077,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.7 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 214.588 0.112 +86: Performance: 173.401 0.138 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206146,9 +206138,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.193 0.193 100.0 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 7.614 3.152 +86: Performance: 206.849 0.116 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206208,9 +206200,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.8 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 104.949 0.229 +86: Performance: 155.374 0.154 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206270,9 +206262,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) -86: Performance: 173.714 0.138 +86: Performance: 150.167 0.160 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -206332,12 +206324,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.7 +86: Time: 0.041 0.041 99.9 86: (ns/day) (hour/ns) -86: Performance: 188.611 0.127 +86: Performance: 35.724 0.672 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2238 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1771 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -206391,9 +206383,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 138.818 0.173 +86: Performance: 169.457 0.142 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206446,9 +206438,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 237.421 0.101 +86: Performance: 198.033 0.121 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206511,9 +206503,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.4 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 244.740 0.098 +86: Performance: 205.538 0.117 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206577,9 +206569,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.714 1.714 100.0 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 0.857 28.002 +86: Performance: 154.983 0.155 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206643,9 +206635,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.5 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 218.562 0.110 +86: Performance: 174.077 0.138 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206711,10 +206703,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 176.754 0.136 +86: Performance: 180.308 0.133 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3659 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1768 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -206768,9 +206760,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.482 0.482 100.0 +86: Time: 0.021 0.021 99.8 86: (ns/day) (hour/ns) -86: Performance: 3.048 7.875 +86: Performance: 69.046 0.348 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206823,9 +206815,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.6 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 86.025 0.279 +86: Performance: 215.353 0.111 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206880,9 +206872,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.0 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 164.125 0.146 +86: Performance: 167.117 0.144 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206938,9 +206930,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.012 99.3 +86: Time: 0.010 0.010 99.5 86: (ns/day) (hour/ns) -86: Performance: 127.483 0.188 +86: Performance: 152.986 0.157 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -206996,9 +206988,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.018 99.5 +86: Time: 0.010 0.010 99.5 86: (ns/day) (hour/ns) -86: Performance: 83.847 0.286 +86: Performance: 142.303 0.169 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -207054,18 +207046,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.029 99.6 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 50.032 0.480 +86: Performance: 148.602 0.162 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3509 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (52476 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1796 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (23559 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (52552 ms total) +86: [==========] 13 tests from 1 test suite ran. (23664 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 52.60 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 23.68 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -207137,18 +207129,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 55 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.4 +87: Time: 0.015 0.008 197.9 87: (ns/day) (hour/ns) -87: Performance: 141.660 0.169 +87: Performance: 188.472 0.127 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207210,18 +207202,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 198.3 +87: Time: 0.014 0.007 198.0 87: (ns/day) (hour/ns) -87: Performance: 138.487 0.173 +87: Performance: 202.106 0.119 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207293,18 +207285,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.028 0.014 198.6 +87: Time: 0.011 0.006 197.0 87: (ns/day) (hour/ns) -87: Performance: 102.836 0.233 +87: Performance: 259.782 0.092 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207377,18 +207369,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 33%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.008 197.6 +87: Time: 0.017 0.009 197.8 87: (ns/day) (hour/ns) -87: Performance: 175.321 0.137 +87: Performance: 171.959 0.140 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207461,18 +207453,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 4.3%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.7 +87: Time: 0.017 0.009 198.6 87: (ns/day) (hour/ns) -87: Performance: 144.268 0.166 +87: Performance: 170.095 0.141 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -207545,21 +207537,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 4.5%. +87: The balanceable part of the MD step is 34%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.899 0.950 200.0 +87: Time: 0.015 0.008 198.2 87: (ns/day) (hour/ns) -87: Performance: 1.547 15.517 +87: Performance: 192.074 0.125 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3829 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1821 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -207622,18 +207614,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 0.2%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.1%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.2 +87: Time: 0.022 0.011 198.3 87: (ns/day) (hour/ns) -87: Performance: 208.972 0.115 +87: Performance: 134.118 0.179 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207695,18 +207687,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 191.4 +87: Time: 0.030 0.015 198.9 87: (ns/day) (hour/ns) -87: Performance: 238.293 0.101 +87: Performance: 97.937 0.245 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207770,18 +207762,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.2%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.5 +87: Time: 0.011 0.006 197.8 87: (ns/day) (hour/ns) -87: Performance: 287.475 0.083 +87: Performance: 263.093 0.091 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207846,18 +207838,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. +87: Average load imbalance: 2.8%. 87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.1 +87: Time: 0.018 0.009 198.5 87: (ns/day) (hour/ns) -87: Performance: 269.504 0.089 +87: Performance: 160.082 0.150 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207922,18 +207914,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.4%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 191.3 +87: Time: 0.014 0.007 197.9 87: (ns/day) (hour/ns) -87: Performance: 189.123 0.127 +87: Performance: 210.694 0.114 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207998,21 +207990,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. +87: Average load imbalance: 1.4%. 87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.8 +87: Time: 0.014 0.007 198.3 87: (ns/day) (hour/ns) -87: Performance: 293.816 0.082 +87: Performance: 215.202 0.112 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1918 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1854 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -208075,18 +208067,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 198.1 +87: Time: 0.022 0.011 198.4 87: (ns/day) (hour/ns) -87: Performance: 148.632 0.161 +87: Performance: 133.932 0.179 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208148,18 +208140,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 41 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.9 +87: Time: 0.011 0.005 197.1 87: (ns/day) (hour/ns) -87: Performance: 267.637 0.090 +87: Performance: 271.476 0.088 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208223,18 +208215,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 196.6 +87: Time: 0.013 0.007 197.7 87: (ns/day) (hour/ns) -87: Performance: 399.935 0.060 +87: Performance: 218.523 0.110 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208299,18 +208291,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 39%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 188.9 +87: Time: 0.013 0.007 196.9 87: (ns/day) (hour/ns) -87: Performance: 235.231 0.102 +87: Performance: 219.684 0.109 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208375,18 +208367,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 37%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 198.1 +87: Time: 0.013 0.006 197.4 87: (ns/day) (hour/ns) -87: Performance: 224.737 0.107 +87: Performance: 226.152 0.106 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -208451,21 +208443,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.6%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.5%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.009 197.1 +87: Time: 0.016 0.008 197.9 87: (ns/day) (hour/ns) -87: Performance: 155.732 0.154 +87: Performance: 176.841 0.136 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1918 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1798 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -208522,9 +208514,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 198.3 +87: Time: 0.018 0.009 197.8 87: (ns/day) (hour/ns) -87: Performance: 116.661 0.206 +87: Performance: 164.861 0.146 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208580,9 +208572,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 197.3 +87: Time: 0.012 0.006 197.1 87: (ns/day) (hour/ns) -87: Performance: 195.630 0.123 +87: Performance: 251.540 0.095 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208648,9 +208640,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.007 198.4 +87: Time: 0.020 0.010 198.1 87: (ns/day) (hour/ns) -87: Performance: 196.057 0.122 +87: Performance: 143.268 0.168 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208717,9 +208709,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.4 +87: Time: 0.018 0.009 197.9 87: (ns/day) (hour/ns) -87: Performance: 179.209 0.134 +87: Performance: 158.737 0.151 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208786,9 +208778,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.474 1.237 200.0 +87: Time: 0.020 0.010 198.2 87: (ns/day) (hour/ns) -87: Performance: 1.187 20.214 +87: Performance: 148.604 0.162 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208855,12 +208847,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.094 0.047 199.5 +87: Time: 0.013 0.007 198.0 87: (ns/day) (hour/ns) -87: Performance: 31.141 0.771 +87: Performance: 221.911 0.108 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3554 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1822 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -208917,9 +208909,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.041 0.021 198.9 +87: Time: 0.015 0.008 197.8 87: (ns/day) (hour/ns) -87: Performance: 71.174 0.337 +87: Performance: 190.292 0.126 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208975,9 +208967,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 197.1 +87: Time: 0.011 0.006 197.9 87: (ns/day) (hour/ns) -87: Performance: 213.454 0.112 +87: Performance: 266.721 0.090 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209035,9 +209027,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.062 0.031 199.3 +87: Time: 0.011 0.005 196.6 87: (ns/day) (hour/ns) -87: Performance: 46.841 0.512 +87: Performance: 267.480 0.090 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209096,9 +209088,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.020 0.010 197.8 +87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) -87: Performance: 144.327 0.166 +87: Performance: 233.206 0.103 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209157,9 +209149,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 197.6 +87: Time: 0.016 0.008 197.8 87: (ns/day) (hour/ns) -87: Performance: 139.517 0.172 +87: Performance: 178.018 0.135 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -209218,12 +209210,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 197.3 +87: Time: 0.016 0.008 198.4 87: (ns/day) (hour/ns) -87: Performance: 150.194 0.160 +87: Performance: 187.955 0.128 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2533 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1808 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -209280,9 +209272,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.416 0.208 199.9 +87: Time: 0.029 0.015 198.8 87: (ns/day) (hour/ns) -87: Performance: 7.063 3.398 +87: Performance: 99.304 0.242 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209338,9 +209330,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 196.9 +87: Time: 0.014 0.007 198.3 87: (ns/day) (hour/ns) -87: Performance: 252.509 0.095 +87: Performance: 207.665 0.116 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209398,9 +209390,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 198.6 +87: Time: 0.017 0.009 198.7 87: (ns/day) (hour/ns) -87: Performance: 99.053 0.242 +87: Performance: 171.466 0.140 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209459,9 +209451,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.224 1.112 200.0 +87: Time: 0.022 0.011 198.9 87: (ns/day) (hour/ns) -87: Performance: 1.321 18.172 +87: Performance: 133.618 0.180 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209520,9 +209512,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.022 0.511 200.0 +87: Time: 0.021 0.011 198.8 87: (ns/day) (hour/ns) -87: Performance: 2.873 8.354 +87: Performance: 139.753 0.172 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209581,12 +209573,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.400 0.700 200.0 +87: Time: 0.017 0.009 198.7 87: (ns/day) (hour/ns) -87: Performance: 2.098 11.441 +87: Performance: 167.401 0.143 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (5482 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1813 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -209643,9 +209635,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.103 0.551 200.0 +87: Time: 0.022 0.011 198.7 87: (ns/day) (hour/ns) -87: Performance: 2.664 9.009 +87: Performance: 130.890 0.183 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209701,9 +209693,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.998 1.499 200.0 +87: Time: 0.017 0.008 198.8 87: (ns/day) (hour/ns) -87: Performance: 0.980 24.494 +87: Performance: 173.347 0.138 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209769,9 +209761,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.154 0.577 200.0 +87: Time: 0.015 0.007 198.7 87: (ns/day) (hour/ns) -87: Performance: 2.545 9.430 +87: Performance: 196.890 0.122 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209838,9 +209830,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.509 0.755 200.0 +87: Time: 0.024 0.012 198.7 87: (ns/day) (hour/ns) -87: Performance: 1.947 12.330 +87: Performance: 120.530 0.199 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209907,9 +209899,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.254 1.127 200.0 +87: Time: 0.019 0.009 198.9 87: (ns/day) (hour/ns) -87: Performance: 1.303 18.419 +87: Performance: 155.712 0.154 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209976,12 +209968,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.445 0.223 199.9 +87: Time: 0.021 0.011 198.7 87: (ns/day) (hour/ns) -87: Performance: 6.594 3.640 +87: Performance: 137.875 0.174 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (8602 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1932 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -210038,9 +210030,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 4.171 2.085 200.0 +87: Time: 0.025 0.012 198.8 87: (ns/day) (hour/ns) -87: Performance: 0.704 34.076 +87: Performance: 118.437 0.203 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210096,9 +210088,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.849 0.925 200.0 +87: Time: 0.013 0.007 197.2 87: (ns/day) (hour/ns) -87: Performance: 1.589 15.108 +87: Performance: 214.756 0.112 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210156,9 +210148,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.229 1.114 200.0 +87: Time: 0.016 0.008 198.8 87: (ns/day) (hour/ns) -87: Performance: 1.318 18.209 +87: Performance: 183.550 0.131 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210217,9 +210209,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.399 0.700 200.0 +87: Time: 0.092 0.046 199.5 87: (ns/day) (hour/ns) -87: Performance: 2.100 11.430 +87: Performance: 31.760 0.756 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210278,9 +210270,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 197.5 +87: Time: 0.021 0.011 198.5 87: (ns/day) (hour/ns) -87: Performance: 229.133 0.105 +87: Performance: 138.220 0.174 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -210339,12 +210331,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 189.5 +87: Time: 0.016 0.008 198.3 87: (ns/day) (hour/ns) -87: Performance: 198.556 0.121 +87: Performance: 185.955 0.129 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (8166 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1921 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -210401,9 +210393,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.2 +87: Time: 0.017 0.009 198.6 87: (ns/day) (hour/ns) -87: Performance: 213.228 0.113 +87: Performance: 168.709 0.142 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210459,9 +210451,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.3 +87: Time: 0.015 0.008 198.2 87: (ns/day) (hour/ns) -87: Performance: 288.945 0.083 +87: Performance: 193.973 0.124 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210519,9 +210511,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 198.6 +87: Time: 0.013 0.007 197.9 87: (ns/day) (hour/ns) -87: Performance: 228.399 0.105 +87: Performance: 217.259 0.110 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210580,9 +210572,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.6 +87: Time: 0.034 0.017 198.9 87: (ns/day) (hour/ns) -87: Performance: 292.408 0.082 +87: Performance: 85.836 0.280 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210641,9 +210633,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 196.7 +87: Time: 0.019 0.010 198.4 87: (ns/day) (hour/ns) -87: Performance: 263.369 0.091 +87: Performance: 151.210 0.159 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210702,12 +210694,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 198.1 +87: Time: 0.017 0.009 198.2 87: (ns/day) (hour/ns) -87: Performance: 227.546 0.105 +87: Performance: 167.401 0.143 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2015 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1812 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -210770,15 +210762,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. +87: Average load imbalance: 2.4%. 87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 197.2 +87: Time: 0.025 0.013 198.0 87: (ns/day) (hour/ns) -87: Performance: 166.159 0.144 +87: Performance: 115.954 0.207 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210840,15 +210832,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 190.6 +87: Time: 0.020 0.010 197.0 87: (ns/day) (hour/ns) -87: Performance: 212.310 0.113 +87: Performance: 142.264 0.169 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210920,15 +210912,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 3.702 1.851 200.0 +87: Time: 0.024 0.012 197.7 87: (ns/day) (hour/ns) -87: Performance: 0.793 30.247 +87: Performance: 121.120 0.198 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211001,15 +210993,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.886 1.443 200.0 +87: Time: 0.031 0.016 197.6 87: (ns/day) (hour/ns) -87: Performance: 1.018 23.582 +87: Performance: 92.547 0.259 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211082,15 +211074,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 3.966 1.983 200.0 +87: Time: 0.037 0.019 198.3 87: (ns/day) (hour/ns) -87: Performance: 0.741 32.409 +87: Performance: 79.219 0.303 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -211162,19 +211154,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 4.7%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.196 0.656 182.4 +87: Time: 0.024 0.012 197.0 87: (ns/day) (hour/ns) -87: Performance: 2.239 10.719 +87: Performance: 123.127 0.195 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (9318 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1837 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -211237,15 +211229,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.634 1.317 200.0 +87: Time: 0.042 0.021 198.5 87: (ns/day) (hour/ns) -87: Performance: 1.115 21.522 +87: Performance: 69.189 0.347 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211307,15 +211299,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. +87: Average load imbalance: 1.6%. 87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.640 0.389 164.5 +87: Time: 0.019 0.010 196.6 87: (ns/day) (hour/ns) -87: Performance: 3.775 6.358 +87: Performance: 153.583 0.156 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211379,15 +211371,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.780 1.413 196.8 +87: Time: 0.018 0.009 197.3 87: (ns/day) (hour/ns) -87: Performance: 1.040 23.083 +87: Performance: 160.144 0.150 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211452,15 +211444,15 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.965 1.483 200.0 +87: Time: 0.963 0.482 199.9 87: (ns/day) (hour/ns) -87: Performance: 0.991 24.226 +87: Performance: 3.049 7.872 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211524,16 +211516,16 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB got disabled because it was unsuitable to use. +87: Average load imbalance: 4.1%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.2%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.864 0.947 196.8 +87: Time: 1.704 0.852 200.0 87: (ns/day) (hour/ns) -87: Performance: 1.551 15.473 +87: Performance: 1.724 13.925 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211598,18 +211590,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. +87: Average load imbalance: 2.1%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.617 0.317 194.5 +87: Time: 4.007 2.004 200.0 87: (ns/day) (hour/ns) -87: Performance: 4.633 5.180 +87: Performance: 0.733 32.740 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (10028 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (5891 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -211666,9 +211658,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.774 0.887 200.0 +87: Time: 3.242 1.621 200.0 87: (ns/day) (hour/ns) -87: Performance: 1.656 14.496 +87: Performance: 0.906 26.492 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211724,9 +211716,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.211 0.606 199.9 +87: Time: 0.467 0.234 199.8 87: (ns/day) (hour/ns) -87: Performance: 2.426 9.895 +87: Performance: 6.284 3.819 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211792,9 +211784,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.511 0.256 199.8 +87: Time: 0.670 0.335 199.9 87: (ns/day) (hour/ns) -87: Performance: 5.745 4.178 +87: Performance: 4.380 5.480 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211861,9 +211853,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.249 0.658 189.7 +87: Time: 0.021 0.010 196.7 87: (ns/day) (hour/ns) -87: Performance: 2.232 10.754 +87: Performance: 140.127 0.171 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211930,9 +211922,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.664 0.361 183.9 +87: Time: 0.020 0.010 196.8 87: (ns/day) (hour/ns) -87: Performance: 4.066 5.902 +87: Performance: 141.125 0.170 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211999,12 +211991,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.039 1.020 200.0 +87: Time: 0.024 0.012 197.7 87: (ns/day) (hour/ns) -87: Performance: 1.441 16.659 +87: Performance: 120.794 0.199 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (7364 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (4015 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -212061,9 +212053,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.048 0.024 198.4 +87: Time: 0.027 0.014 198.1 87: (ns/day) (hour/ns) -87: Performance: 60.269 0.398 +87: Performance: 108.735 0.221 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -212119,9 +212111,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.074 0.037 198.0 +87: Time: 0.015 0.007 196.4 87: (ns/day) (hour/ns) -87: Performance: 39.371 0.610 +87: Performance: 198.071 0.121 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -212179,9 +212171,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 195.7 +87: Time: 0.017 0.009 196.6 87: (ns/day) (hour/ns) -87: Performance: 178.762 0.134 +87: Performance: 168.509 0.142 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -212240,9 +212232,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.017 197.9 +87: Time: 0.021 0.011 196.4 87: (ns/day) (hour/ns) -87: Performance: 84.718 0.283 +87: Performance: 138.685 0.173 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212301,9 +212293,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 194.0 +87: Time: 0.019 0.010 196.7 87: (ns/day) (hour/ns) -87: Performance: 115.761 0.207 +87: Performance: 151.084 0.159 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -212362,18 +212354,18 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 195.8 +87: Time: 0.044 0.022 199.0 87: (ns/day) (hour/ns) -87: Performance: 135.206 0.178 +87: Performance: 66.641 0.360 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2913 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (67646 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1851 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (30184 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (67701 ms total) +87: [==========] 13 tests from 1 test suite ran. (30291 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 67.74 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 30.30 sec test 88 Start 88: MdrunFEPTests @@ -212441,9 +212433,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.039 0.020 199.3 +88: Time: 0.030 0.015 199.2 88: (ns/day) (hour/ns) -88: Performance: 75.216 0.319 +88: Performance: 98.789 0.243 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -212464,10 +212456,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.031 0.016 197.9 +88: Time: 0.044 0.022 198.9 88: (ns/day) (hour/ns) -88: Performance: 50.127 0.479 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (95 ms) +88: Performance: 34.892 0.688 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (75 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -212526,11 +212518,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.023 0.012 199.0 +88: Time: 0.036 0.018 199.5 88: (ns/day) (hour/ns) -88: Performance: 14.667 1.636 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (44 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (140 ms total) +88: Performance: 9.486 2.530 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (36 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (112 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d @@ -212578,7 +212570,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1001848063 +88: Setting the LD random seed to -1342707971 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212619,13 +212611,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.126 0.063 199.6 +88: Time: 0.089 0.045 199.5 88: (ns/day) (hour/ns) -88: Performance: 28.670 0.837 +88: Performance: 40.634 0.591 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 88: -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (350 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (258 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -212671,7 +212663,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -313100391 +88: Setting the LD random seed to -153191426 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212712,12 +212704,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.122 0.061 199.6 +88: Time: 0.125 0.063 199.6 88: (ns/day) (hour/ns) -88: Performance: 29.774 0.806 +88: Performance: 28.865 0.831 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (204 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (156 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -212771,7 +212763,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1352140353 +88: Setting the LD random seed to 492559207 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212812,12 +212804,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.087 0.044 199.4 +88: Time: 0.083 0.042 199.5 88: (ns/day) (hour/ns) -88: Performance: 41.518 0.578 +88: Performance: 43.699 0.549 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (182 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (137 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -212856,7 +212848,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to 1865547775 +88: Setting the LD random seed to -1354905610 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -212943,12 +212935,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.089 0.045 199.5 +88: Time: 0.081 0.041 199.5 88: (ns/day) (hour/ns) -88: Performance: 40.489 0.593 +88: Performance: 44.637 0.538 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (266 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (214 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -212987,7 +212979,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -538463235 +88: Setting the LD random seed to 1605991905 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -213078,12 +213070,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.090 0.045 199.5 +88: Time: 0.085 0.043 199.5 88: (ns/day) (hour/ns) -88: Performance: 40.217 0.597 +88: Performance: 42.444 0.565 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (75 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (66 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -213134,7 +213126,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to -1050647 +88: Setting the LD random seed to 2134843263 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -213175,11 +213167,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.493 0.247 199.9 +88: Time: 1.726 0.863 200.0 88: (ns/day) (hour/ns) -88: Performance: 35.376 0.678 +88: Performance: 10.110 2.374 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (388 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (992 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -213280,7 +213272,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -554893377 +88: Setting the LD random seed to -1572937 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213319,12 +213311,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 1.156 0.578 200.0 +88: Time: 2.259 1.130 200.0 88: (ns/day) (hour/ns) -88: Performance: 3.138 7.647 +88: Performance: 1.606 14.944 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (715 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (1232 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -213431,7 +213423,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -610277793 +88: Setting the LD random seed to -1082277906 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213470,12 +213462,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.164 0.082 199.8 +88: Time: 2.688 1.344 200.0 88: (ns/day) (hour/ns) -88: Performance: 22.116 1.085 +88: Performance: 1.350 17.776 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (222 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (1439 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -213516,7 +213508,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -138478633 +88: Setting the LD random seed to -4331121 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213555,12 +213547,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.047 0.023 199.3 +88: Time: 0.067 0.033 199.5 88: (ns/day) (hour/ns) -88: Performance: 77.313 0.310 +88: Performance: 54.411 0.441 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (113 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (157 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -213599,12 +213591,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.033 0.017 198.9 +88: Time: 0.033 0.017 198.6 88: (ns/day) (hour/ns) -88: Performance: 108.687 0.221 +88: Performance: 107.658 0.223 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: Setting the LD random seed to -5784401 +88: Setting the LD random seed to -76873794 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213639,7 +213631,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.86 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (105 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (110 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -213688,7 +213680,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -570560681 +88: Setting the LD random seed to -178922145 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213727,12 +213719,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.098 0.049 199.7 +88: Time: 0.108 0.054 199.8 88: (ns/day) (hour/ns) -88: Performance: 36.976 0.649 +88: Performance: 33.542 0.716 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (141 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (147 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -213781,7 +213773,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -100859993 +88: Setting the LD random seed to 1072033263 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213820,18 +213812,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.051 0.026 199.5 +88: Time: 0.063 0.032 199.6 88: (ns/day) (hour/ns) -88: Performance: 71.060 0.338 +88: Performance: 57.477 0.418 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (116 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (2889 ms total) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (123 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (5041 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (3158 ms total) +88: [==========] 14 tests from 2 test suites ran. (5376 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 3.18 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 5.39 sec test 89 Start 89: MdrunPullTests @@ -213891,11 +213883,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.683 0.342 200.0 +89: Time: 0.058 0.029 199.5 89: (ns/day) (hour/ns) -89: Performance: 5.310 4.520 +89: Performance: 62.746 0.382 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (697 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (322 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213946,11 +213938,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.047 0.023 199.3 +89: Time: 0.061 0.031 199.6 89: (ns/day) (hour/ns) -89: Performance: 77.538 0.310 +89: Performance: 59.374 0.404 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (328 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (318 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -214004,11 +213996,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.062 0.031 199.4 +89: Time: 0.059 0.030 199.6 89: (ns/day) (hour/ns) -89: Performance: 58.629 0.409 +89: Performance: 61.268 0.392 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (351 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (329 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -214061,17 +214053,17 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.066 0.033 199.4 +89: Time: 0.065 0.032 199.5 89: (ns/day) (hour/ns) -89: Performance: 54.718 0.439 +89: Performance: 56.078 0.428 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (351 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1729 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (323 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (1294 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1785 ms total) +89: [==========] 4 tests from 1 test suite ran. (1425 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.80 sec +89/92 Test #89: MdrunPullTests ............................ Passed 1.44 sec test 90 Start 90: MdrunRotationTests @@ -214115,7 +214107,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -286375942 +90: Setting the LD random seed to -1080582669 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214134,13 +214126,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.022 0.011 198.5 +90: Time: 0.023 0.011 198.8 90: (ns/day) (hour/ns) -90: Performance: 399.596 0.060 +90: Performance: 391.779 0.061 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (23 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (20 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214174,7 +214166,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1136800001 +90: Setting the LD random seed to -478430760 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214193,13 +214185,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.014 0.007 197.8 +90: Time: 0.022 0.011 198.6 90: (ns/day) (hour/ns) -90: Performance: 647.432 0.037 +90: Performance: 409.060 0.059 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (20 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214233,7 +214225,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -203309061 +90: Setting the LD random seed to -9986123 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214252,13 +214244,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.013 0.007 197.3 +90: Time: 0.018 0.009 198.5 90: (ns/day) (hour/ns) -90: Performance: 675.879 0.036 +90: Performance: 496.448 0.048 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (13 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (16 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214292,7 +214284,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1069520631 +90: Setting the LD random seed to -1177027627 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214311,13 +214303,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.013 0.006 197.3 +90: Time: 0.024 0.012 198.9 90: (ns/day) (hour/ns) -90: Performance: 702.957 0.034 +90: Performance: 370.941 0.065 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (19 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214351,7 +214343,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1086695493 +90: Setting the LD random seed to -1254622625 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214370,13 +214362,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.062 0.031 199.4 +90: Time: 0.019 0.010 198.6 90: (ns/day) (hour/ns) -90: Performance: 144.153 0.166 +90: Performance: 470.916 0.051 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (38 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214410,7 +214402,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -272629761 +90: Setting the LD random seed to -276992069 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214429,13 +214421,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.014 0.007 197.7 +90: Time: 0.019 0.009 198.5 90: (ns/day) (hour/ns) -90: Performance: 624.124 0.038 +90: Performance: 481.763 0.050 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214469,7 +214461,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1317443586 +90: Setting the LD random seed to -1218461193 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214488,13 +214480,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.018 0.009 198.3 +90: Time: 0.020 0.010 198.6 90: (ns/day) (hour/ns) -90: Performance: 489.103 0.049 +90: Performance: 457.028 0.053 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (16 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (18 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214528,7 +214520,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -58953748 +90: Setting the LD random seed to -285314561 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214547,13 +214539,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.016 0.008 198.1 +90: Time: 0.019 0.010 198.5 90: (ns/day) (hour/ns) -90: Performance: 540.769 0.044 +90: Performance: 458.217 0.052 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (15 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214587,7 +214579,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -88605196 +90: Setting the LD random seed to 1709112271 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214606,13 +214598,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.015 0.008 197.9 +90: Time: 0.022 0.011 198.7 90: (ns/day) (hour/ns) -90: Performance: 590.338 0.041 +90: Performance: 404.164 0.059 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (14 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (21 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214646,7 +214638,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 528170173 +90: Setting the LD random seed to 1472118781 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214665,13 +214657,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.017 0.009 198.1 +90: Time: 0.025 0.013 198.9 90: (ns/day) (hour/ns) -90: Performance: 509.453 0.047 +90: Performance: 358.697 0.067 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (16 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (20 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214705,7 +214697,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1720199203 +90: Setting the LD random seed to -67604 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214724,13 +214716,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.190 0.095 199.8 +90: Time: 0.019 0.010 198.5 90: (ns/day) (hour/ns) -90: Performance: 47.302 0.507 +90: Performance: 464.028 0.052 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (101 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (17 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214764,7 +214756,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -537149961 +90: Setting the LD random seed to -4606209 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214783,19 +214775,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.021 0.011 198.6 +90: Time: 0.024 0.012 199.1 90: (ns/day) (hour/ns) -90: Performance: 424.657 0.057 +90: Performance: 372.032 0.065 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (17 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (300 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (19 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (227 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (335 ms total) +90: [==========] 12 tests from 1 test suite ran. (379 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.35 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.39 sec test 91 Start 91: MdrunSimulatorComparison @@ -214858,9 +214850,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 199.5 +91: Time: 0.025 0.013 199.3 91: (ns/day) (hour/ns) -91: Performance: 131.286 0.183 +91: Performance: 116.196 0.207 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -214878,15 +214870,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.6 +91: Time: 0.019 0.010 198.5 91: (ns/day) (hour/ns) -91: Performance: 254.981 0.094 +91: Performance: 153.169 0.157 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 91: 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (24 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (33 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -214946,9 +214938,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 199.2 +91: Time: 0.026 0.013 199.3 91: (ns/day) (hour/ns) -91: Performance: 187.252 0.128 +91: Performance: 111.647 0.215 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -214966,14 +214958,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.6 +91: Time: 0.024 0.012 198.8 91: (ns/day) (hour/ns) -91: Performance: 265.978 0.090 +91: Performance: 120.362 0.199 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (34 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -215027,9 +215019,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.9 +91: Time: 0.024 0.012 199.1 91: (ns/day) (hour/ns) -91: Performance: 209.544 0.115 +91: Performance: 123.047 0.195 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215048,14 +215040,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 198.8 +91: Time: 0.017 0.009 198.5 91: (ns/day) (hour/ns) -91: Performance: 268.132 0.090 +91: Performance: 166.660 0.144 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (30 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -215111,9 +215103,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.7 +91: Time: 0.020 0.010 198.8 91: (ns/day) (hour/ns) -91: Performance: 252.256 0.095 +91: Performance: 148.319 0.162 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215132,14 +215124,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 197.9 +91: Time: 0.020 0.010 198.6 91: (ns/day) (hour/ns) -91: Performance: 235.966 0.102 +91: Performance: 143.126 0.168 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (31 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -215187,9 +215179,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.9 +91: Time: 0.021 0.011 199.0 91: (ns/day) (hour/ns) -91: Performance: 209.715 0.114 +91: Performance: 137.067 0.175 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215208,14 +215200,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.7 +91: Time: 0.019 0.010 198.2 91: (ns/day) (hour/ns) -91: Performance: 263.566 0.091 +91: Performance: 153.746 0.156 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (30 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -215275,9 +215267,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.5 +91: Time: 0.022 0.011 199.1 91: (ns/day) (hour/ns) -91: Performance: 229.804 0.104 +91: Performance: 135.416 0.177 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215296,14 +215288,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 197.6 +91: Time: 0.046 0.023 199.4 91: (ns/day) (hour/ns) -91: Performance: 269.740 0.089 +91: Performance: 64.084 0.375 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (47 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -215365,9 +215357,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.9 +91: Time: 0.022 0.011 199.2 91: (ns/day) (hour/ns) -91: Performance: 216.716 0.111 +91: Performance: 131.149 0.183 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215386,14 +215378,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 197.7 +91: Time: 0.018 0.009 198.7 91: (ns/day) (hour/ns) -91: Performance: 275.519 0.087 +91: Performance: 162.074 0.148 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (30 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -215449,9 +215441,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.5 +91: Time: 0.022 0.011 199.2 91: (ns/day) (hour/ns) -91: Performance: 242.677 0.099 +91: Performance: 132.663 0.181 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215470,14 +215462,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 197.5 +91: Time: 0.015 0.008 198.6 91: (ns/day) (hour/ns) -91: Performance: 279.608 0.086 +91: Performance: 195.494 0.123 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (28 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -215531,9 +215523,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 197.8 +91: Time: 0.025 0.013 198.9 91: (ns/day) (hour/ns) -91: Performance: 208.699 0.115 +91: Performance: 116.605 0.206 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215552,14 +215544,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 197.1 +91: Time: 0.072 0.036 199.6 91: (ns/day) (hour/ns) -91: Performance: 285.054 0.084 +91: Performance: 40.969 0.586 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (58 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -215607,9 +215599,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.4 +91: Time: 0.018 0.009 199.0 91: (ns/day) (hour/ns) -91: Performance: 227.765 0.105 +91: Performance: 164.064 0.146 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215628,14 +215620,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.2 +91: Time: 0.018 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 265.646 0.090 +91: Performance: 163.902 0.146 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (28 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -215685,9 +215677,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.1 +91: Time: 0.024 0.012 199.2 91: (ns/day) (hour/ns) -91: Performance: 222.404 0.108 +91: Performance: 123.759 0.194 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215706,14 +215698,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 196.9 +91: Time: 0.017 0.009 198.8 91: (ns/day) (hour/ns) -91: Performance: 250.370 0.096 +91: Performance: 171.456 0.140 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (28 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -215765,9 +215757,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.2 +91: Time: 0.023 0.012 199.2 91: (ns/day) (hour/ns) -91: Performance: 203.582 0.118 +91: Performance: 124.592 0.193 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215786,14 +215778,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.0 +91: Time: 0.017 0.009 199.0 91: (ns/day) (hour/ns) -91: Performance: 224.217 0.107 +91: Performance: 169.952 0.141 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (22 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (29 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -215849,9 +215841,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.4 +91: Time: 0.025 0.013 199.1 91: (ns/day) (hour/ns) -91: Performance: 208.353 0.115 +91: Performance: 115.905 0.207 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215870,14 +215862,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 197.0 +91: Time: 0.019 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 267.642 0.090 +91: Performance: 155.194 0.155 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (29 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -215939,9 +215931,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.4 +91: Time: 0.020 0.010 199.2 91: (ns/day) (hour/ns) -91: Performance: 252.836 0.095 +91: Performance: 149.689 0.160 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -215960,14 +215952,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 197.8 +91: Time: 0.017 0.008 198.7 91: (ns/day) (hour/ns) -91: Performance: 270.950 0.089 +91: Performance: 175.816 0.137 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -216021,9 +216013,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.3 +91: Time: 0.023 0.012 199.2 91: (ns/day) (hour/ns) -91: Performance: 220.068 0.109 +91: Performance: 127.702 0.188 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216042,14 +216034,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 197.3 +91: Time: 0.015 0.007 199.0 91: (ns/day) (hour/ns) -91: Performance: 256.030 0.094 +91: Performance: 199.088 0.121 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (26 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -216109,9 +216101,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.050 0.025 199.5 +91: Time: 0.022 0.011 199.5 91: (ns/day) (hour/ns) -91: Performance: 58.752 0.408 +91: Performance: 134.673 0.178 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216130,14 +216122,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.2 +91: Time: 0.015 0.008 198.6 91: (ns/day) (hour/ns) -91: Performance: 231.063 0.104 +91: Performance: 193.693 0.124 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (39 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (26 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -216201,9 +216193,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.5 +91: Time: 0.017 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 177.263 0.135 +91: Performance: 170.027 0.141 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216222,14 +216214,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 197.6 +91: Time: 0.016 0.008 198.5 91: (ns/day) (hour/ns) -91: Performance: 207.974 0.115 +91: Performance: 182.812 0.131 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (25 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (24 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -216285,9 +216277,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.065 0.033 199.6 +91: Time: 0.018 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 45.172 0.531 +91: Performance: 158.500 0.151 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -216306,14 +216298,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.007 197.8 +91: Time: 0.014 0.007 198.3 91: (ns/day) (hour/ns) -91: Performance: 196.166 0.122 +91: Performance: 201.419 0.119 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (53 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (24 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -216378,9 +216370,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.051 0.025 199.6 +91: Time: 0.022 0.011 199.2 91: (ns/day) (hour/ns) -91: Performance: 57.648 0.416 +91: Performance: 132.717 0.181 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -216398,14 +216390,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.032 0.016 198.1 +91: Time: 0.015 0.008 198.4 91: (ns/day) (hour/ns) -91: Performance: 91.658 0.262 +91: Performance: 193.918 0.124 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (523 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (318 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -216474,9 +216466,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.113 0.056 199.8 +91: Time: 0.024 0.012 199.3 91: (ns/day) (hour/ns) -91: Performance: 26.061 0.921 +91: Performance: 121.708 0.197 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -216494,14 +216486,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.015 198.7 +91: Time: 0.023 0.011 199.0 91: (ns/day) (hour/ns) -91: Performance: 100.192 0.240 +91: Performance: 129.034 0.186 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (583 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (305 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -216564,9 +216556,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.299 0.149 199.9 +91: Time: 0.030 0.015 199.3 91: (ns/day) (hour/ns) -91: Performance: 9.834 2.441 +91: Performance: 98.180 0.244 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216585,14 +216577,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 197.6 +91: Time: 0.021 0.011 199.0 91: (ns/day) (hour/ns) -91: Performance: 163.134 0.147 +91: Performance: 136.326 0.176 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (496 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (322 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -216657,9 +216649,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.037 0.019 199.2 +91: Time: 0.358 0.179 199.9 91: (ns/day) (hour/ns) -91: Performance: 78.324 0.306 +91: Performance: 8.208 2.924 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216678,14 +216670,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.0 +91: Time: 0.014 0.007 198.2 91: (ns/day) (hour/ns) -91: Performance: 145.937 0.164 +91: Performance: 209.515 0.115 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (439 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (565 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -216742,9 +216734,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.015 199.0 +91: Time: 0.559 0.280 200.0 91: (ns/day) (hour/ns) -91: Performance: 99.168 0.242 +91: Performance: 5.253 4.569 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216763,14 +216755,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 197.7 +91: Time: 0.025 0.012 199.0 91: (ns/day) (hour/ns) -91: Performance: 189.277 0.127 +91: Performance: 118.576 0.202 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (434 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (589 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -216839,9 +216831,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.035 0.017 199.4 +91: Time: 0.025 0.013 199.3 91: (ns/day) (hour/ns) -91: Performance: 84.650 0.284 +91: Performance: 116.383 0.206 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216860,14 +216852,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.0 +91: Time: 0.017 0.009 198.6 91: (ns/day) (hour/ns) -91: Performance: 222.428 0.108 +91: Performance: 169.891 0.141 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (425 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (555 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -216938,9 +216930,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.855 0.928 200.0 +91: Time: 0.042 0.021 199.3 91: (ns/day) (hour/ns) -91: Performance: 1.584 15.156 +91: Performance: 69.959 0.343 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -216959,14 +216951,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.025 0.013 198.5 +91: Time: 0.022 0.011 198.9 91: (ns/day) (hour/ns) -91: Performance: 117.488 0.204 +91: Performance: 131.496 0.183 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (1320 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (334 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -217031,9 +217023,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.057 0.029 199.6 +91: Time: 0.023 0.011 199.1 91: (ns/day) (hour/ns) -91: Performance: 51.149 0.469 +91: Performance: 128.786 0.186 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217052,14 +217044,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.6 +91: Time: 0.022 0.011 198.8 91: (ns/day) (hour/ns) -91: Performance: 252.597 0.095 +91: Performance: 130.152 0.184 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (432 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (331 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -217120,9 +217112,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.011 199.1 +91: Time: 0.027 0.014 199.2 91: (ns/day) (hour/ns) -91: Performance: 138.363 0.173 +91: Performance: 107.144 0.224 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217141,14 +217133,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 197.3 +91: Time: 0.022 0.011 198.9 91: (ns/day) (hour/ns) -91: Performance: 257.787 0.093 +91: Performance: 134.988 0.178 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (341 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (333 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -217207,9 +217199,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.026 0.013 199.0 +91: Time: 0.046 0.023 199.4 91: (ns/day) (hour/ns) -91: Performance: 113.182 0.212 +91: Performance: 63.070 0.381 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217228,14 +217220,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 198.0 +91: Time: 0.023 0.012 198.8 91: (ns/day) (hour/ns) -91: Performance: 261.108 0.092 +91: Performance: 127.162 0.189 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (354 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (335 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -217302,9 +217294,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.024 0.012 198.7 +91: Time: 0.035 0.018 199.2 91: (ns/day) (hour/ns) -91: Performance: 119.966 0.200 +91: Performance: 83.911 0.286 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217323,14 +217315,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 197.6 +91: Time: 0.019 0.010 198.5 91: (ns/day) (hour/ns) -91: Performance: 218.585 0.110 +91: Performance: 152.755 0.157 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (362 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (327 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -217401,9 +217393,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.025 0.013 198.8 +91: Time: 0.028 0.014 199.0 91: (ns/day) (hour/ns) -91: Performance: 115.724 0.207 +91: Performance: 104.010 0.231 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217422,14 +217414,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.0 +91: Time: 0.018 0.009 198.2 91: (ns/day) (hour/ns) -91: Performance: 217.290 0.110 +91: Performance: 158.754 0.151 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (358 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (321 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -217492,9 +217484,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.209 0.104 199.8 +91: Time: 0.028 0.014 199.0 91: (ns/day) (hour/ns) -91: Performance: 14.072 1.705 +91: Performance: 105.443 0.228 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -217513,14 +217505,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.0 +91: Time: 0.016 0.008 198.4 91: (ns/day) (hour/ns) -91: Performance: 234.689 0.102 +91: Performance: 178.843 0.134 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (446 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (331 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -217533,7 +217525,7 @@ 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (6949 ms total) +91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (5545 ms total) 91: 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -217587,9 +217579,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.4 +91: Time: 0.022 0.011 199.1 91: (ns/day) (hour/ns) -91: Performance: 170.720 0.141 +91: Performance: 130.042 0.185 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217607,14 +217599,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.9 +91: Time: 0.020 0.010 199.2 91: (ns/day) (hour/ns) -91: Performance: 190.013 0.126 +91: Performance: 144.357 0.166 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (25 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (29 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -217666,9 +217658,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 197.7 +91: Time: 0.015 0.008 198.4 91: (ns/day) (hour/ns) -91: Performance: 261.264 0.092 +91: Performance: 191.252 0.125 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217686,14 +217678,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.7 +91: Time: 0.028 0.014 199.4 91: (ns/day) (hour/ns) -91: Performance: 221.079 0.109 +91: Performance: 104.512 0.230 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (30 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -217753,9 +217745,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 197.8 +91: Time: 0.018 0.009 198.7 91: (ns/day) (hour/ns) -91: Performance: 246.099 0.098 +91: Performance: 159.312 0.151 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -217773,14 +217765,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.6 +91: Time: 0.020 0.010 199.3 91: (ns/day) (hour/ns) -91: Performance: 235.641 0.102 +91: Performance: 143.936 0.167 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (28 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -217830,9 +217822,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 197.9 +91: Time: 0.016 0.008 198.4 91: (ns/day) (hour/ns) -91: Performance: 259.404 0.093 +91: Performance: 187.777 0.128 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -217851,14 +217843,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.8 +91: Time: 0.022 0.011 199.4 91: (ns/day) (hour/ns) -91: Performance: 203.454 0.118 +91: Performance: 132.284 0.181 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (27 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -217906,9 +217898,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 197.8 +91: Time: 0.019 0.009 199.0 91: (ns/day) (hour/ns) -91: Performance: 268.787 0.089 +91: Performance: 157.637 0.152 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -217927,14 +217919,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.3 +91: Time: 0.018 0.009 199.4 91: (ns/day) (hour/ns) -91: Performance: 219.090 0.110 +91: Performance: 163.737 0.147 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (24 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -217990,9 +217982,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.4 +91: Time: 0.017 0.008 199.0 91: (ns/day) (hour/ns) -91: Performance: 231.436 0.104 +91: Performance: 175.606 0.137 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218011,14 +218003,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 199.1 +91: Time: 0.020 0.010 199.3 91: (ns/day) (hour/ns) -91: Performance: 163.772 0.147 +91: Performance: 144.533 0.166 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (23 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -218066,9 +218058,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.6 +91: Time: 0.015 0.008 198.9 91: (ns/day) (hour/ns) -91: Performance: 250.298 0.096 +91: Performance: 194.832 0.123 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218087,14 +218079,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.012 0.006 198.9 +91: Time: 0.019 0.010 199.2 91: (ns/day) (hour/ns) -91: Performance: 235.425 0.102 +91: Performance: 153.869 0.156 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (23 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -218150,9 +218142,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 197.7 +91: Time: 0.014 0.007 198.9 91: (ns/day) (hour/ns) -91: Performance: 298.204 0.080 +91: Performance: 213.717 0.112 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218171,14 +218163,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.7 +91: Time: 0.023 0.012 199.2 91: (ns/day) (hour/ns) -91: Performance: 230.122 0.104 +91: Performance: 125.348 0.191 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (25 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -218234,9 +218226,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 197.4 +91: Time: 0.024 0.012 199.2 91: (ns/day) (hour/ns) -91: Performance: 256.456 0.094 +91: Performance: 123.973 0.194 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218255,14 +218247,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.2 +91: Time: 0.027 0.014 199.4 91: (ns/day) (hour/ns) -91: Performance: 227.236 0.106 +91: Performance: 106.983 0.224 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (34 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -218324,9 +218316,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.1 +91: Time: 0.031 0.016 199.4 91: (ns/day) (hour/ns) -91: Performance: 184.742 0.130 +91: Performance: 93.258 0.257 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218345,14 +218337,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.016 0.008 198.5 +91: Time: 0.043 0.021 199.6 91: (ns/day) (hour/ns) -91: Performance: 179.322 0.134 +91: Performance: 68.489 0.350 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (25 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (56 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -218408,9 +218400,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 197.9 +91: Time: 0.074 0.037 199.7 91: (ns/day) (hour/ns) -91: Performance: 229.890 0.104 +91: Performance: 39.568 0.607 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218429,14 +218421,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.006 198.9 +91: Time: 0.033 0.017 199.6 91: (ns/day) (hour/ns) -91: Performance: 227.925 0.105 +91: Performance: 87.842 0.273 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (21 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (60 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -218489,9 +218481,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 197.9 +91: Time: 0.020 0.010 199.2 91: (ns/day) (hour/ns) -91: Performance: 274.781 0.087 +91: Performance: 148.545 0.162 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218510,14 +218502,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.5 +91: Time: 0.024 0.012 199.5 91: (ns/day) (hour/ns) -91: Performance: 223.461 0.107 +91: Performance: 120.614 0.199 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (29 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -218570,9 +218562,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 197.6 +91: Time: 0.023 0.011 199.3 91: (ns/day) (hour/ns) -91: Performance: 260.094 0.092 +91: Performance: 129.476 0.185 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218591,14 +218583,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.5 +91: Time: 0.025 0.012 199.4 91: (ns/day) (hour/ns) -91: Performance: 222.292 0.108 +91: Performance: 118.825 0.202 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (32 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -218659,9 +218651,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.006 197.7 +91: Time: 0.054 0.027 199.6 91: (ns/day) (hour/ns) -91: Performance: 259.963 0.092 +91: Performance: 54.266 0.442 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218680,14 +218672,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.6 +91: Time: 0.023 0.011 199.5 91: (ns/day) (hour/ns) -91: Performance: 209.537 0.115 +91: Performance: 128.260 0.187 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (49 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -218740,9 +218732,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.011 0.005 197.3 +91: Time: 0.020 0.010 199.1 91: (ns/day) (hour/ns) -91: Performance: 271.093 0.089 +91: Performance: 143.942 0.167 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 @@ -218761,14 +218753,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.5 +91: Time: 0.018 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 217.228 0.110 +91: Performance: 158.191 0.152 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (20 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (26 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -218829,9 +218821,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.095 0.047 199.7 +91: Time: 0.022 0.011 198.5 91: (ns/day) (hour/ns) -91: Performance: 30.951 0.775 +91: Performance: 132.100 0.182 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -218849,14 +218841,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.8 +91: Time: 0.027 0.014 199.3 91: (ns/day) (hour/ns) -91: Performance: 205.895 0.117 +91: Performance: 107.771 0.223 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (371 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (328 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -218917,9 +218909,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 198.4 +91: Time: 0.038 0.019 199.1 91: (ns/day) (hour/ns) -91: Performance: 154.092 0.156 +91: Performance: 75.980 0.316 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -218937,14 +218929,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.013 0.007 198.7 +91: Time: 0.036 0.018 199.3 91: (ns/day) (hour/ns) -91: Performance: 216.465 0.111 +91: Performance: 82.203 0.292 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (334 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (340 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -219013,9 +219005,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 198.1 +91: Time: 0.197 0.098 199.8 91: (ns/day) (hour/ns) -91: Performance: 155.637 0.154 +91: Performance: 14.927 1.608 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -219033,14 +219025,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 199.0 +91: Time: 0.030 0.015 199.3 91: (ns/day) (hour/ns) -91: Performance: 211.356 0.114 +91: Performance: 97.810 0.245 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (330 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (411 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -219099,9 +219091,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 198.4 +91: Time: 0.048 0.024 199.2 91: (ns/day) (hour/ns) -91: Performance: 149.682 0.160 +91: Performance: 61.459 0.391 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219120,14 +219112,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.5 +91: Time: 0.021 0.011 198.9 91: (ns/day) (hour/ns) -91: Performance: 203.347 0.118 +91: Performance: 136.007 0.176 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (327 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (329 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -219184,9 +219176,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.027 0.013 199.0 +91: Time: 0.029 0.015 199.0 91: (ns/day) (hour/ns) -91: Performance: 109.971 0.218 +91: Performance: 101.013 0.238 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219205,14 +219197,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.2 +91: Time: 0.024 0.012 199.2 91: (ns/day) (hour/ns) -91: Performance: 189.720 0.127 +91: Performance: 123.022 0.195 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (333 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (321 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -219277,9 +219269,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.025 0.013 198.4 +91: Time: 0.019 0.009 198.3 91: (ns/day) (hour/ns) -91: Performance: 116.753 0.206 +91: Performance: 154.773 0.155 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219298,14 +219290,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 198.7 +91: Time: 0.020 0.010 198.7 91: (ns/day) (hour/ns) -91: Performance: 154.154 0.156 +91: Performance: 148.659 0.161 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (384 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (320 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -219362,9 +219354,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.031 0.015 198.4 +91: Time: 0.076 0.038 199.6 91: (ns/day) (hour/ns) -91: Performance: 95.436 0.251 +91: Performance: 38.396 0.625 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219383,14 +219375,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 198.4 +91: Time: 2.543 1.271 200.0 91: (ns/day) (hour/ns) -91: Performance: 149.551 0.160 +91: Performance: 1.155 20.776 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (452 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (1916 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -219455,9 +219447,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.022 0.011 198.3 +91: Time: 1.189 0.594 200.0 91: (ns/day) (hour/ns) -91: Performance: 133.418 0.180 +91: Performance: 2.471 9.714 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219476,14 +219468,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.014 0.007 198.2 +91: Time: 0.250 0.125 199.9 91: (ns/day) (hour/ns) -91: Performance: 202.278 0.119 +91: Performance: 11.725 2.047 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (366 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (1075 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -219548,9 +219540,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.030 0.015 198.6 +91: Time: 0.028 0.014 198.9 91: (ns/day) (hour/ns) -91: Performance: 97.458 0.246 +91: Performance: 104.295 0.230 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219569,14 +219561,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 198.7 +91: Time: 0.028 0.014 199.3 91: (ns/day) (hour/ns) -91: Performance: 161.399 0.149 +91: Performance: 104.429 0.230 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (371 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (327 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -219647,9 +219639,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 198.3 +91: Time: 0.027 0.013 198.9 91: (ns/day) (hour/ns) -91: Performance: 126.766 0.189 +91: Performance: 109.516 0.219 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219668,14 +219660,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.2 +91: Time: 0.022 0.011 199.1 91: (ns/day) (hour/ns) -91: Performance: 168.056 0.143 +91: Performance: 129.987 0.185 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (369 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (325 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -219740,9 +219732,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.021 0.010 198.7 +91: Time: 1.328 0.664 200.0 91: (ns/day) (hour/ns) -91: Performance: 140.017 0.171 +91: Performance: 2.212 10.849 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219761,14 +219753,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.015 0.008 198.0 +91: Time: 0.761 0.380 200.0 91: (ns/day) (hour/ns) -91: Performance: 194.912 0.123 +91: Performance: 3.861 6.215 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (356 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (1348 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -219830,9 +219822,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.023 0.012 198.5 +91: Time: 0.030 0.015 198.9 91: (ns/day) (hour/ns) -91: Performance: 125.384 0.191 +91: Performance: 97.741 0.246 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219851,14 +219843,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 197.8 +91: Time: 0.018 0.009 199.1 91: (ns/day) (hour/ns) -91: Performance: 154.293 0.156 +91: Performance: 159.957 0.150 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (358 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (871 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -219920,9 +219912,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.029 0.015 198.6 +91: Time: 0.568 0.284 200.0 91: (ns/day) (hour/ns) -91: Performance: 99.045 0.242 +91: Performance: 5.167 4.645 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -219941,14 +219933,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.017 0.009 198.3 +91: Time: 1.538 0.769 200.0 91: (ns/day) (hour/ns) -91: Performance: 170.829 0.140 +91: Performance: 1.910 12.567 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (411 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (1359 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -220017,13 +220009,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 46 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.086 0.043 199.6 +91: Time: 1.221 0.611 200.0 91: (ns/day) (hour/ns) -91: Performance: 33.905 0.708 +91: Performance: 2.405 9.981 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -220042,14 +220031,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.009 198.4 +91: Time: 0.034 0.017 199.2 91: (ns/day) (hour/ns) -91: Performance: 155.249 0.155 +91: Performance: 86.688 0.277 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (479 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (926 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -220111,9 +220100,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.573 0.787 200.0 +91: Time: 0.023 0.012 198.7 91: (ns/day) (hour/ns) -91: Performance: 1.867 12.857 +91: Performance: 125.458 0.191 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 @@ -220132,15 +220121,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 2.606 1.303 200.0 +91: Time: 0.027 0.014 199.3 91: (ns/day) (hour/ns) -91: Performance: 1.127 21.289 +91: Performance: 106.539 0.225 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (2527 ms) -91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (8097 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (317 ms) +91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (11027 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220203,9 +220192,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.025 0.012 198.8 +91: Time: 0.038 0.019 199.2 91: (ns/day) (hour/ns) -91: Performance: 117.865 0.204 +91: Performance: 77.501 0.310 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -220223,15 +220212,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.019 0.010 197.8 +91: Time: 0.034 0.017 198.8 91: (ns/day) (hour/ns) -91: Performance: 149.540 0.160 +91: Performance: 85.119 0.282 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (35 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (36 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (51 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (51 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -220294,9 +220283,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.018 0.009 197.5 +91: Time: 0.021 0.010 198.6 91: (ns/day) (hour/ns) -91: Performance: 162.979 0.147 +91: Performance: 140.611 0.171 91: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used @@ -220314,20 +220303,20 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 198.6 +91: Time: 0.026 0.013 199.2 91: (ns/day) (hour/ns) -91: Performance: 147.952 0.162 +91: Performance: 114.699 0.209 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (33 ms) -91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (33 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (34 ms) +91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (34 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 94 tests from 4 test suites ran. (15373 ms total) +91: [==========] 94 tests from 4 test suites ran. (17219 ms total) 91: [ PASSED ] 94 tests. -91/92 Test #91: MdrunSimulatorComparison .................. Passed 15.39 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 17.24 sec test 92 Start 92: MdrunVirtualSiteTests @@ -220398,24 +220387,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.6%. -92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.6%. +92: Average load imbalance: 4.4%. +92: The balanceable part of the MD step is 26%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.2%. 92: 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 48 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.023 0.012 198.2 +92: Time: 0.032 0.016 199.2 92: (ns/day) (hour/ns) -92: Performance: 67.433 0.356 +92: Performance: 48.794 0.492 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: trr version: GMX_trn_file (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (33 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (28 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -220471,18 +220460,18 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.6%. -92: The balanceable part of the MD step is 41%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.2%. +92: Average load imbalance: 2.8%. +92: The balanceable part of the MD step is 16%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.4%. 92: 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 44 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.007 197.0 +92: Time: 0.023 0.011 198.2 92: (ns/day) (hour/ns) -92: Performance: 105.313 0.228 +92: Performance: 68.393 0.351 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: @@ -220544,23 +220533,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.6%. -92: The balanceable part of the MD step is 40%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.6%. +92: Average load imbalance: 2.9%. +92: The balanceable part of the MD step is 26%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.8%. 92: 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 196.8 +92: Time: 0.015 0.008 198.4 92: (ns/day) (hour/ns) -92: Performance: 119.364 0.201 +92: Performance: 99.818 0.240 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -220623,18 +220612,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 196.9 +92: Time: 0.021 0.011 198.8 92: (ns/day) (hour/ns) -92: Performance: 122.631 0.196 +92: Performance: 72.584 0.331 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (24 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (22 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -220697,18 +220686,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.008 197.3 +92: Time: 0.014 0.007 198.4 92: (ns/day) (hour/ns) -92: Performance: 102.147 0.235 +92: Performance: 113.066 0.212 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (25 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -220771,18 +220760,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 196.8 +92: Time: 0.014 0.007 198.5 92: (ns/day) (hour/ns) -92: Performance: 111.200 0.216 +92: Performance: 106.876 0.225 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (25 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -220850,18 +220839,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.007 196.9 +92: Time: 0.015 0.008 198.5 92: (ns/day) (hour/ns) -92: Performance: 105.242 0.228 +92: Performance: 99.693 0.241 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (24 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -220929,18 +220918,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.012 0.006 196.8 +92: Time: 0.014 0.007 198.3 92: (ns/day) (hour/ns) -92: Performance: 123.415 0.194 +92: Performance: 111.128 0.216 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (22 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -221008,18 +220997,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.3 +92: Time: 0.016 0.008 198.6 92: (ns/day) (hour/ns) -92: Performance: 109.336 0.220 +92: Performance: 98.372 0.244 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -221076,18 +221065,18 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.4%. -92: The balanceable part of the MD step is 46%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.2%. +92: Average load imbalance: 1.9%. +92: The balanceable part of the MD step is 43%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.8%. 92: 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.006 197.1 +92: Time: 0.015 0.008 198.7 92: (ns/day) (hour/ns) -92: Performance: 119.963 0.200 +92: Performance: 102.567 0.234 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: @@ -221148,23 +221137,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.5%. -92: The balanceable part of the MD step is 44%, load imbalance is computed from this. +92: Average load imbalance: 0.4%. +92: The balanceable part of the MD step is 46%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 0.2%. 92: 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.006 197.0 +92: Time: 0.018 0.009 198.3 92: (ns/day) (hour/ns) -92: Performance: 121.779 0.197 +92: Performance: 87.448 0.274 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (13 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -221229,18 +221218,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.014 0.007 197.2 +92: Time: 0.013 0.007 198.3 92: (ns/day) (hour/ns) -92: Performance: 112.444 0.213 +92: Performance: 115.701 0.207 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -221303,18 +221292,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 47 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.006 197.3 +92: Time: 0.017 0.009 198.8 92: (ns/day) (hour/ns) -92: Performance: 122.343 0.196 +92: Performance: 90.086 0.266 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -221379,18 +221368,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.006 197.1 +92: Time: 0.014 0.007 198.4 92: (ns/day) (hour/ns) -92: Performance: 120.412 0.199 +92: Performance: 109.608 0.219 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (20 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -221453,18 +221442,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.1 +92: Time: 0.014 0.007 198.4 92: (ns/day) (hour/ns) -92: Performance: 118.273 0.203 +92: Performance: 111.986 0.214 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -221529,18 +221518,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 45 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 197.7 +92: Time: 0.013 0.007 197.6 92: (ns/day) (hour/ns) -92: Performance: 114.656 0.209 +92: Performance: 117.690 0.204 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -221607,9 +221596,9 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.006 198.1 +92: Time: 0.015 0.007 197.3 92: (ns/day) (hour/ns) -92: Performance: 121.376 0.198 +92: Performance: 104.308 0.230 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: @@ -221677,18 +221666,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 45 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.015 0.008 197.7 +92: Time: 0.015 0.008 198.2 92: (ns/day) (hour/ns) -92: Performance: 103.132 0.233 +92: Performance: 101.377 0.237 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (25 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -221761,18 +221750,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 44 % of the run time was spent communicating energies, +92: NOTE: 46 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.013 0.007 196.6 +92: Time: 0.016 0.008 198.0 92: (ns/day) (hour/ns) -92: Performance: 114.666 0.209 +92: Performance: 98.059 0.245 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (27 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (24 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -221833,18 +221822,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 43 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.016 0.008 197.4 +92: Time: 3.761 1.881 200.0 92: (ns/day) (hour/ns) -92: Performance: 93.876 0.256 +92: Performance: 0.413 58.045 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (31 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (1896 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -221905,18 +221894,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 47 % of the run time was spent communicating energies, +92: NOTE: 50 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.028 0.014 198.7 +92: Time: 4.528 2.264 200.0 92: (ns/day) (hour/ns) -92: Performance: 55.750 0.430 +92: Performance: 0.343 69.875 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (37 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (2298 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -221929,28 +221918,28 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (491 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (4563 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (575 ms total) +92: [==========] 37 tests from 2 test suites ran. (4724 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.60 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 4.74 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 529.81 sec*proc (90 tests) -IntegrationTest = 214.97 sec*proc (29 tests) -MpiTest = 310.93 sec*proc (21 tests) -QuickGpuTest = 73.33 sec*proc (23 tests) -SlowGpuTest = 397.77 sec*proc (14 tests) -SlowTest = 294.14 sec*proc (14 tests) -UnitTest = 20.70 sec*proc (47 tests) +GTest = 261.13 sec*proc (90 tests) +IntegrationTest = 145.14 sec*proc (29 tests) +MpiTest = 140.47 sec*proc (21 tests) +QuickGpuTest = 44.14 sec*proc (23 tests) +SlowGpuTest = 193.76 sec*proc (14 tests) +SlowTest = 109.08 sec*proc (14 tests) +UnitTest = 6.91 sec*proc (47 tests) -Total Test time (real) = 326.32 sec +Total Test time (real) = 149.86 sec touch build-basic dh_testdir -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j42 -C build/mpi +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j40 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -221962,142 +221951,142 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g 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-Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx 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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/merge_sort.c +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/mtf.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration 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/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c 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-fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 0%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/rle.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/tng_compress.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp +[ 0%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF 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/usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp.cpp @@ -222107,28 +222096,28 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_combination.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_distances.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_gpath.cpp +[ 4%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_volmaps.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 4%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp -[ 4%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 4%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp [ 4%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_volmaps.cpp @@ -222141,6 +222130,8 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -222155,8 +222146,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 4%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 6%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 8%] Built target options @@ -222169,26 +222158,26 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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-I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp @@ -223037,47 +223026,47 @@ [ 97%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/calculator.cpp @@ -223096,17 +223085,17 @@ /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/sessionresources.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/module.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/export_context.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/export_system.cpp @@ -223132,12 +223121,12 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/nullpotential.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_test.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_test.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_test.a CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o @@ -223179,11 +223168,11 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 @@ -223197,7 +223186,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp +/usr/bin/make -j40 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/mpi-dp//CMakeFiles/progress.marks @@ -223208,175 +223197,175 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp 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'/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis 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'/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused 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src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c [ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/rle.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/tng_compress.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/warnmalloc.c -[ 0%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/widemuldiv.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_restraint.cpp +[ 0%] Built target thread_mpi cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc2.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_angles.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_apath.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_coordnums.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_distances.cpp +[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_gpath.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_neuralnetwork.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_rotations.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparse.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_io.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_replicas.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_tcl.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript.cpp @@ -223387,8 +223376,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target scanner -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -223403,6 +223390,8 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target tng_io_obj make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target pulling @@ -223414,21 +223403,21 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/checkpointhelper.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/energydata.cpp @@ -224285,46 +224274,46 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp +cd 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/simulationstate.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topology.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tpr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/transformations.cpp @@ -224351,13 +224340,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -224369,7 +224358,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j42 -C build/mpi tests +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j40 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -224381,18 +224370,18 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" @@ -224401,23 +224390,23 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build @@ -224430,50 +224419,50 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 0%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. @@ -224485,19 +224474,19 @@ make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 1%] Built target lmfit_objlib +[ 4%] Built target gmx_objlib +[ 5%] Built target thread_mpi +[ 1%] Built target linearalgebra [ 1%] Built target scanner -[ 1%] Built target gmx_objlib -[ 2%] Built target tng_io_obj -[ 2%] Built target internal_rpc_xdr -[ 2%] Built target mdrun_objlib -[ 2%] Built target energyanalysis -[ 2%] Built target linearalgebra +[ 1%] Built target energyanalysis +[ 1%] Built target mdrun_objlib +[ 5%] Built target options +[ 1%] Built target internal_rpc_xdr +[ 5%] Built target tng_io_obj +[ 8%] Built target colvars_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target options make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 5%] Built target thread_mpi -[ 8%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224512,15 +224501,15 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 8%] Built target taskassignment +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 8%] Built target taskassignment [ 9%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224541,20 +224530,20 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/conversions.cpp +make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 60%] Built target gmx /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224563,7 +224552,39 @@ /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.2/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.top +[ 61%] Built target nblib +[ 61%] Built target gmxapi +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +[ 61%] Built target methane-water-integration +[ 61%] Built target argon-forces-integration +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 61%] Built target gmxapi_extension_resources Generating 1-4 interactions: fudge = 0.5 +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -224579,7 +224600,7 @@ There were 2 NOTEs -Setting the LD random seed to -160564343 +Setting the LD random seed to 1982787510 Generated 3 of the 3 non-bonded parameter combinations @@ -224601,55 +224622,13 @@ This run will generate roughly 0 Mb of data make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 60%] Built target gmxapi_extension_spc2_water_box -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 -/usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi.so.0 -o ../../lib/libgmxapi_mpi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi.so.0.4.0 ../../lib/libgmxapi_mpi.so.0 ../../lib/libgmxapi_mpi.so -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 60%] Built target gmxapi -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 60%] Built target gmxapi_extension_resources -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[ 61%] Built target gmxapi_extension_spc2_water_box make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 60%] Built target gmxapi_extension_ensemblepotential -/usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/nblib.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libnblib_gmx.so.0 -o ../../lib/libnblib_gmx.so.0.1.0 CMakeFiles/nblib.dir/box.cpp.o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o CMakeFiles/nblib.dir/integrator.cpp.o CMakeFiles/nblib.dir/interactions.cpp.o CMakeFiles/nblib.dir/molecules.cpp.o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o CMakeFiles/nblib.dir/particlesequencer.cpp.o CMakeFiles/nblib.dir/particletype.cpp.o CMakeFiles/nblib.dir/simulationstate.cpp.o CMakeFiles/nblib.dir/topologyhelpers.cpp.o CMakeFiles/nblib.dir/topology.cpp.o CMakeFiles/nblib.dir/tpr.cpp.o CMakeFiles/nblib.dir/virials.cpp.o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o CMakeFiles/nblib.dir/util/setup.cpp.o -lm ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/cmake -E cmake_symlink_library ../../lib/libnblib_gmx.so.0.1.0 ../../lib/libnblib_gmx.so.0 ../../lib/libnblib_gmx.so -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 61%] Built target nblib -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/methane-water-integration.dir/link.txt --verbose=1 -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/methane-water-integration.dir/link.d "CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o" -o ../../../bin/methane-water-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 61%] Built target methane-water-integration -[ 61%] Built target argon-forces-integration +[ 61%] Built target gmxapi_extension_ensemblepotential cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -224662,13 +224641,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/src/gmock-all.cc make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest_main.cc +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/src/gmock-all.cc cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest_main.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so @@ -224677,17 +224656,17 @@ /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/depend /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi_extension_histogram-test.dir/link.d "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224744,66 +224723,59 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f 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"--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend +/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224811,772 +224783,851 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" +cd 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/build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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-c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests 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'/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build /usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp -/usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/mpitest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmebsplinetest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/testsystems.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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'/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests/usergpuids.cpp -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests/timing.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/mp11.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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'/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include 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src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/accessor_policy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 64%] Built target utility-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/devicetransfers.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 64%] Built target testutils-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calcvir.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_buffer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 64%] Built target plumed_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp -[ 64%] Built target restraintpotential-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/complex.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/arrayref.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp +[ 65%] Built target pull-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/complex.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 65%] Built target domdec-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/normaldistribution.cpp +cd 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 65%] Built target pull-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp +[ 66%] Built target fft-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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/build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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-[ 68%] Built target nnpot_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +[ 66%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 68%] Built target pdb2gmx1-test +/usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/fixedcapacityvector.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/inmemoryserializer.cpp -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +[ 68%] Built target gmxana-test +/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build +/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 68%] Built target compat-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_mindist.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 69%] Built target listed_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasgrid.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 70%] Built target nbnxm-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genconf.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 70%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/exponentialmovingaverage.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 72%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 73%] Built target hardware-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/gausstransform.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfittingforce.cpp +[ 68%] Built target nonbonded-fep-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genion.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/builder.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/dump.cpp -[ 74%] Built target topology-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/neldermead.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/optimization.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/helpwriting.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 69%] Built target nnpot_applied_forces-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_memory.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/convert-tpr-with-leaks.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 74%] Built target awh-test -[ 76%] Built target random-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/parrinellorahman.cpp -[ 76%] Built target gmxana-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 74%] Built target pdb2gmx3-test +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/poscalc.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/indexutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpformat.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/readir.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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'/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 76%] Built target nblib-util-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringutil.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/compressed_x_output.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filemd5.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 76%] Built target correlations-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectioncollection.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_memory.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/densityfittingmodule.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/outputfiles.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target pdb2gmx3-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +[ 77%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/invertmatrix.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target gpu_utils-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -MF CMakeFiles/coordinateio-test.dir/testmodule.cpp.o.d -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/testmodule.cpp +[ 77%] Built target gpu_utils-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix 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"CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 77%] Built target nblib-integrator-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_vector_operations.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +[ 77%] Built target mdrunutility-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/optimization.cpp +[ 78%] Built target mdtypes-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/dispersion_correction.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 80%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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+cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 80%] Built target topology-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -225584,89 +225635,87 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineparser.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/dispersion_correction.cpp +[ 80%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 80%] Built target awh-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/filenm.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 80%] Built target tool-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/setatoms.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 80%] Built target tool-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 81%] Built target nblib-integration-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/conversions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/rerun.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 84%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange_equivalence.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -225728,50 +225783,77 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/typetraits.cpp -cd 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/transformations.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 84%] Built target mdrun-output-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 84%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests 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directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/parrinellorahman.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +[ 85%] Built target coordinateio-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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-MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settle.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 85%] Built target minimize-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" -[ 85%] Built target mdrun-single-rank-algorithms-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/readinp.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/expandedensemble.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 85%] Built target options-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 86%] Built target commandline-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -225779,6 +225861,18 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroupscog.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/mimic.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 86%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/mdgpugraph.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/minimize-test.dir/link.d "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 85%] Built target minimize-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 88%] Built target selection-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c 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'/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake "--color=" @@ -225819,89 +225924,55 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/context.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/restraint.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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'/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include 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-f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 90%] Built target mdrun-non-integrator-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/tpr.cpp -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/simstate.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 85%] Built target mdrun-io-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include 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api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -225909,247 +225980,155 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/particletype.cpp -[ 88%] Built target mdrun-mpi-pme-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 89%] Built target workflow-details-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 89%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpformat.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 90%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 90%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -[ 90%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 90%] Built target fileio-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp -[ 92%] Built target mdrun-coordination-coupling-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineparser.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/shiftforces.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp -[ 92%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/filenm.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" -[ 92%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpmanager.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/average.cpp +[ 92%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/histogram.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target nblib-integrator-test -[ 94%] Built target mdrun-vsites-test +[ 92%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +cd 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/particletype.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 93%] Built target workflow-details-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/msd.cpp +[ 93%] Built target workflow-details-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/pairdist.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem 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"CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 94%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrun-fep-test -[ 94%] Built target onlinehelp-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 94%] Built target mdrun-simulator-comparison-test +[ 94%] Built target mdrun-rotation-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 94%] Built target gmxapi-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 94%] Built target nblib-listed-forces-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-mpi-test.dir/link.d "CMakeFiles/gmxapi-mpi-test.dir/context.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-mpi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrunutility-mpi-test +[ 94%] Built target fileio-test +[ 94%] Built target gmxapi-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so 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../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target plumed_md-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target mdrun-multisim-replex-equivalence-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 96%] Built target math-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 96%] Built target commandline-test +[ 94%] Built target mdrun-fep-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 96%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +[ 94%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 96%] Built target nblib-listed-forces-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 +[ 94%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 98%] Built target trajectoryanalysis-test +[ 97%] Built target trajectoryanalysis-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 98%] Built target math-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target nblib-setup-test @@ -226231,7 +226210,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2138816255 +1: Setting the LD random seed to -608567849 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226256,10 +226235,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 2.822 1.411 200.0 +1: Time: 5.976 2.988 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.359 66.896 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1683 ms) +1: Performance: 0.169 141.655 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (3727 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226292,7 +226271,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -370545159 +1: Setting the LD random seed to -140791814 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226317,10 +226296,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.989 1.994 200.0 +1: Time: 5.706 2.853 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.254 94.548 -1: [ OK ] GmxApiTest.RunnerBasicMD (2582 ms) +1: Performance: 0.177 135.252 +1: [ OK ] GmxApiTest.RunnerBasicMD (3920 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226357,7 +226336,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -13484297 +1: Setting the LD random seed to -570524965 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226382,9 +226361,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 4.340 2.170 200.0 +1: Time: 2.995 1.497 200.0 1: (ns/day) (hour/ns) -1: Performance: 1.633 14.697 +1: Performance: 2.366 10.142 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226403,10 +226382,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.986 1.993 200.0 +1: Time: 2.756 1.378 200.0 1: (ns/day) (hour/ns) -1: Performance: 1.778 13.498 -1: [ OK ] GmxApiTest.RunnerReinitialize (4752 ms) +1: Performance: 2.571 9.334 +1: [ OK ] GmxApiTest.RunnerReinitialize (3827 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226439,7 +226418,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2117074683 +1: Setting the LD random seed to -607224273 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226464,9 +226443,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 4.822 2.411 200.0 +1: Time: 0.553 0.277 199.9 1: (ns/day) (hour/ns) -1: Performance: 0.210 114.313 +1: Performance: 1.830 13.112 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -226506,11 +226485,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 5.460 2.730 200.0 +1: Time: 0.037 0.018 199.4 1: (ns/day) (hour/ns) -1: Performance: 0.185 129.440 +1: Performance: 27.407 0.876 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (5652 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (612 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -226545,7 +226524,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -1109399043 +1: Setting the LD random seed to -1489802122 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226570,9 +226549,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 6.345 3.172 200.0 +1: Time: 0.084 0.042 199.6 1: (ns/day) (hour/ns) -1: Performance: 0.266 90.236 +1: Performance: 19.934 1.204 1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -226591,10 +226570,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 4.494 2.247 200.0 +1: Time: 0.019 0.009 198.9 1: (ns/day) (hour/ns) -1: Performance: 0.150 159.789 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (6104 ms) +1: Performance: 35.646 0.673 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (479 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226613,7 +226592,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to 2012973982 +1: Setting the LD random seed to -1085616325 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226634,17 +226613,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (246 ms) +1: [ OK ] GmxApiTest.SystemConstruction (221 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (21023 ms total) +1: [----------] 9 tests from GmxApiTest (12790 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (21039 ms total) +1: [==========] 9 tests from 1 test suite ran. (12867 ms total) 1: [ PASSED ] 9 tests. - 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 21.26 sec + 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 13.31 sec test 2 Start 2: GmxapiMpiTests @@ -226655,24 +226634,21 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (22 ms) +2: [ OK ] GmxApiTest.AllContext (72 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (22 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (67 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (28 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (80 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -1900126209 -2: -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 -2: Setting the LD random seed to -337664161 +2: Setting the LD random seed to 2101345535 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations +2: Setting the LD random seed to -279195827 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: @@ -226696,16 +226672,19 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: +2: This run will generate roughly 0 Mb of data +2: 2: There were 2 NOTEs 2: +2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 +2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' @@ -226760,16 +226739,27 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 6.116 1.529 400.0 +2: Time: 5.129 1.282 400.0 2: (ns/day) (hour/ns) -2: Performance: 0.331 72.487 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2157 ms) +2: Performance: 0.395 60.796 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1878 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -587382793 +2: Setting the LD random seed to -304159237 +2: Setting the LD random seed to -335622147 +2: +2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Setting the LD random seed to -621830145 +2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226795,26 +226785,15 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: There were 2 NOTEs -2: -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 -2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' +2: This run will generate roughly 0 Mb of data 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +2: There were 2 NOTEs 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -226862,15 +226841,16 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 6.971 1.743 400.0 +2: Time: 5.803 1.451 400.0 2: (ns/day) (hour/ns) -2: Performance: 0.290 82.625 -2: [ OK ] GmxApiTest.RunnerBasicMD (2225 ms) +2: Performance: 0.349 68.777 +2: [ OK ] GmxApiTest.RunnerBasicMD (2096 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to -437260289 +2: Setting the LD random seed to 2109726649 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Setting the LD random seed to -1275754756 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226896,8 +226876,6 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226905,10 +226883,11 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -119587253 -2: Generating 1-4 interactions: fudge = 0.5 +2: +2: This run will generate roughly 0 Mb of data 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226968,13 +226947,13 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 50 % of the run time was spent communicating energies, +2: NOTE: 47 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 4.454 1.114 400.0 +2: Time: 8.289 2.072 400.0 2: (ns/day) (hour/ns) -2: Performance: 3.182 7.542 +2: Performance: 1.710 14.034 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -226996,16 +226975,12 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 7.937 1.984 400.0 +2: Time: 5.851 1.463 400.0 2: (ns/day) (hour/ns) -2: Performance: 1.786 13.438 -2: [ OK ] GmxApiTest.RunnerReinitialize (4139 ms) +2: Performance: 2.422 9.908 +2: [ OK ] GmxApiTest.RunnerReinitialize (4419 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to -142625353 -2: Setting the LD random seed to 1610610557 -2: -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 +2: Setting the LD random seed to -555158789 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -227043,6 +227018,10 @@ 2: 2: 2: There were 2 NOTEs +2: Setting the LD random seed to -1074303530 +2: +2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -227068,8 +227047,6 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -227077,6 +227054,8 @@ 2: 2: 2: There were 2 NOTEs +2: +2: This run will generate roughly 0 Mb of data 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -227098,15 +227077,16 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 6.375 1.594 400.0 +2: Time: 6.845 1.711 400.0 2: (ns/day) (hour/ns) -2: Performance: 0.318 75.558 +2: Performance: 0.296 81.127 2: trr version: GMX_trn_file (single precision) 2: +2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: trr version: GMX_trn_file (single precision) 2: 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -227115,7 +227095,6 @@ 2: Run end step 2 2: Run end time 0.00390625 ps 2: -2: Setting nsteps to 4 2: 2: Output file: 2: Run start step 0 @@ -227135,7 +227114,6 @@ 2: 2: 2: Output file: -2: Setting nsteps to 4 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 4 @@ -227143,6 +227121,7 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: +2: Setting nsteps to 4 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 @@ -227164,23 +227143,20 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 5.628 1.407 400.0 +2: Time: 8.025 2.006 400.0 2: (ns/day) (hour/ns) -2: Performance: 0.360 66.705 +2: Performance: 0.252 95.112 2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (3953 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (5251 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to -5779925 -2: -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 -2: Setting the LD random seed to -882946562 +2: Setting the LD random seed to 639582191 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Setting the LD random seed to -71352389 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -227198,6 +227174,8 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Generated 331705 of the 331705 non-bonded parameter combinations +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227205,6 +227183,7 @@ 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: Generating 1-4 interactions: fudge = 0.5 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -227232,6 +227211,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227240,15 +227227,7 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: 2: This run will generate roughly 0 Mb of data -2: -2: There were 2 NOTEs 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -227269,8 +227248,8 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 13.1%. -2: The balanceable part of the MD step is 10%, load imbalance is computed from this. +2: Average load imbalance: 14.1%. +2: The balanceable part of the MD step is 9%, load imbalance is computed from this. 2: Part of the total run time spent waiting due to load imbalance: 1.3%. 2: 2: @@ -227278,9 +227257,9 @@ 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 6.266 1.567 400.0 +2: Time: 8.498 2.125 400.0 2: (ns/day) (hour/ns) -2: Performance: 0.539 44.564 +2: Performance: 0.397 60.431 2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps @@ -227301,25 +227280,24 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 20.1%. +2: Average load imbalance: 20.0%. 2: The balanceable part of the MD step is 8%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 1.7%. +2: Part of the total run time spent waiting due to load imbalance: 1.6%. 2: 2: 2: NOTE: 50 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 4.283 1.071 400.0 +2: Time: 6.574 1.644 400.0 2: (ns/day) (hour/ns) -2: Performance: 0.315 76.145 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (3411 ms) +2: Performance: 0.205 116.877 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (4851 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to 2145648511 +2: Setting the LD random seed to -35667973 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Setting the LD random seed to -18892841 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -227327,9 +227305,6 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 -2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: @@ -227342,21 +227317,25 @@ 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. 2: 2: 2: -2: There were 2 NOTEs -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: This run will generate roughly 0 Mb of data 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: There were 2 NOTEs +2: Setting the LD random seed to -404816645 2: -2: This run will generate roughly 0 Mb of data +2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -227388,20 +227367,20 @@ 2: 2: 2: -2: There were 2 NOTEs -2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.SystemConstruction (446 ms) +2: +2: There were 2 NOTEs +2: [ OK ] GmxApiTest.SystemConstruction (647 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (16411 ms total) +2: [----------] 13 tests from GmxApiTest (19368 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (16434 ms total) +2: [==========] 13 tests from 1 test suite ran. (19435 ms total) 2: [ PASSED ] 13 tests. - 2/96 Test #2: GmxapiMpiTests ............................... Passed 16.85 sec + 2/96 Test #2: GmxapiMpiTests ............................... Passed 19.86 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -227429,7 +227408,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to 519825407 +3: Setting the LD random seed to -1224747141 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227450,7 +227429,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (483 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (602 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -227469,7 +227448,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -1094721690 +3: Setting the LD random seed to -142674122 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -227490,13 +227469,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (295 ms) -3: [----------] 2 tests from GmxApiTest (779 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (310 ms) +3: [----------] 2 tests from GmxApiTest (912 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (794 ms total) +3: [==========] 2 tests from 1 test suite ran. (971 ms total) 3: [ PASSED ] 2 tests. - 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.98 sec + 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 1.28 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -227507,14 +227486,22 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -1140983115 -4: Setting the LD random seed to -279040003 -4: Generating 1-4 interactions: fudge = 0.5 +4: Setting the LD random seed to -540633225 +4: Setting the LD random seed to -541496329 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 +4: Generating 1-4 interactions: fudge = 0.5 +4: +4: Generated 331705 of the 331705 1-4 parameter combinations +4: +4: Excluding 2 bonded neighbours molecule type 'SOL' +4: +4: Excluding 3 bonded neighbours molecule type 'methane' +4: +4: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -227540,8 +227527,6 @@ 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: -4: This run will generate roughly 0 Mb of data -4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -227550,13 +227535,7 @@ 4: 4: There were 2 NOTEs 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: -4: Excluding 2 bonded neighbours molecule type 'SOL' -4: -4: Excluding 3 bonded neighbours molecule type 'methane' -4: -4: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +4: This run will generate roughly 0 Mb of data 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -227566,6 +227545,14 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -227575,18 +227562,10 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (392 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (462 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to -67248643 -4: Setting the LD random seed to -453003011 +4: Setting the LD random seed to 1543497982 +4: Setting the LD random seed to -71409921 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -227618,6 +227597,8 @@ 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: +4: This run will generate roughly 0 Mb of data +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -227626,8 +227607,6 @@ 4: 4: There were 2 NOTEs 4: -4: This run will generate roughly 0 Mb of data -4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' @@ -227646,6 +227625,12 @@ 4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: 4: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 4: You are using a plain Coulomb cut-off, which might produce artifacts. 4: You might want to consider using PME electrostatics. @@ -227654,20 +227639,14 @@ 4: 4: There were 2 NOTEs 4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: 4: This run will generate roughly 0 Mb of data -4: [ OK ] GmxApiTest.CreateApiWorkflow (421 ms) -4: [----------] 2 tests from GmxApiTest (813 ms total) +4: [ OK ] GmxApiTest.CreateApiWorkflow (1399 ms) +4: [----------] 2 tests from GmxApiTest (1861 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (847 ms total) +4: [==========] 2 tests from 1 test suite ran. (2013 ms total) 4: [ PASSED ] 2 tests. - 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 1.21 sec + 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 2.33 sec test 5 Start 5: NbLibListedForcesTests @@ -227692,8 +227671,8 @@ 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) -5: [----------] 8 tests from NBlibTest (14 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (20 ms) +5: [----------] 8 tests from NBlibTest (20 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -227750,8 +227729,8 @@ 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -5: [----------] 1 test from LinearChainDataFixture (0 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (1 ms) +5: [----------] 1 test from LinearChainDataFixture (1 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -227831,9 +227810,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (17 ms total) +5: [==========] 44 tests from 22 test suites ran. (25 ms total) 5: [ PASSED ] 44 tests. - 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.27 sec + 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.36 sec test 6 Start 6: NbLibSamplesTestArgon @@ -227844,7 +227823,7 @@ 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.16 sec + 6/96 Test #6: NbLibSamplesTestArgon ........................ Passed 0.17 sec test 7 Start 7: NbLibSamplesTestMethaneWater @@ -227853,7 +227832,7 @@ 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.16 sec + 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.17 sec test 8 Start 8: NbLibUtilTests @@ -227906,7 +227885,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/96 Test #8: NbLibUtilTests ............................... Passed 0.28 sec + 8/96 Test #8: NbLibUtilTests ............................... Passed 0.33 sec test 9 Start 9: NbLibSetupTests @@ -228043,7 +228022,7 @@ 9: [----------] Global test environment tear-down 9: [==========] 57 tests from 3 test suites ran. (2 ms total) 9: [ PASSED ] 57 tests. - 9/96 Test #9: NbLibSetupTests .............................. Passed 0.34 sec + 9/96 Test #9: NbLibSetupTests .............................. Passed 0.60 sec test 10 Start 10: NbLibTprTests @@ -228088,7 +228067,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (5 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (21 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -228134,7 +228113,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (88 ms) +10: [ OK ] TprReaderTest.Spc2Reads (10 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -228170,7 +228149,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (3 ms) +10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (12 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -228206,13 +228185,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (3 ms) -10: [----------] 4 tests from TprReaderTest (102 ms total) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (14 ms) +10: [----------] 4 tests from TprReaderTest (59 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (117 ms total) +10: [==========] 4 tests from 1 test suite ran. (299 ms total) 10: [ PASSED ] 4 tests. -10/96 Test #10: NbLibTprTests ................................ Passed 0.45 sec +10/96 Test #10: NbLibTprTests ................................ Passed 0.64 sec test 11 Start 11: NbLibIntegrationTests @@ -228262,12 +228241,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (5 ms total) +11: [----------] 20 tests from NBlibTest (6 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (5 ms total) +11: [==========] 20 tests from 1 test suite ran. (6 ms total) 11: [ PASSED ] 20 tests. -11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.24 sec +11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.35 sec test 12 Start 12: NbLibIntegratorTests @@ -228284,7 +228263,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.31 sec +12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.30 sec test 13 Start 13: TestUtilsUnitTests @@ -228295,13 +228274,13 @@ 13: [----------] Global test environment set-up. 13: [----------] 10 tests from InteractiveTestHelperTest 13: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) +13: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (2 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput -13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) +13: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (1 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 13: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput @@ -228314,7 +228293,7 @@ 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (5 ms total) 13: 13: [----------] 10 tests from NameOfTestFromTupleTest 13: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -228364,7 +228343,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 13: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 13: [ RUN ] ReferenceDataTest.CheckSequenceArrayRef -13: [ OK ] ReferenceDataTest.CheckSequenceArrayRef (0 ms) +13: [ OK ] ReferenceDataTest.CheckSequenceArrayRef (6 ms) 13: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesIncorrectData 13: [ OK ] ReferenceDataTest.CheckSequenceArrayRefHandlesIncorrectData (0 ms) 13: [ RUN ] ReferenceDataTest.CheckSequenceArrayRefHandlesSequenceOfCustomData @@ -228376,7 +228355,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesMissingData 13: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUncheckedData -13: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) +13: [ OK ] ReferenceDataTest.HandlesUncheckedData (1 ms) 13: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 13: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound @@ -228414,16 +228393,16 @@ 13: [ RUN ] ReferenceDataTest.HandlesReadingValues 13: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (102 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (184 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (187 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (153 ms) -13: [----------] 37 tests from ReferenceDataTest (634 ms total) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (2 ms) +13: [----------] 37 tests from ReferenceDataTest (19 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -228455,19 +228434,19 @@ 13: 13: [----------] 4 tests from XvgTests 13: [ RUN ] XvgTests.CreateFile -13: [ OK ] XvgTests.CreateFile (202 ms) +13: [ OK ] XvgTests.CreateFile (0 ms) 13: [ RUN ] XvgTests.CheckMissing 13: [ OK ] XvgTests.CheckMissing (0 ms) 13: [ RUN ] XvgTests.CheckExtra 13: [ OK ] XvgTests.CheckExtra (0 ms) 13: [ RUN ] XvgTests.ReadIncorrect 13: [ OK ] XvgTests.ReadIncorrect (0 ms) -13: [----------] 4 tests from XvgTests (203 ms total) +13: [----------] 4 tests from XvgTests (1 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 75 tests from 7 test suites ran. (842 ms total) +13: [==========] 75 tests from 7 test suites ran. (27 ms total) 13: [ PASSED ] 75 tests. -13/96 Test #13: TestUtilsUnitTests ........................... Passed 1.03 sec +13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.35 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -228484,7 +228463,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.61 sec +14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.42 sec test 15 Start 15: UtilityUnitTests @@ -229172,7 +229151,7 @@ 15: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 15: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 15: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -15: [----------] 7 tests from TreeValueTransformTest (1 ms total) +15: [----------] 7 tests from TreeValueTransformTest (0 ms total) 15: 15: [----------] 1 test from TreeValueTransformErrorTest 15: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -229534,7 +229513,7 @@ 15: 15: YOU HAVE 1 DISABLED TEST 15: -15/96 Test #15: UtilityUnitTests ............................. Passed 0.36 sec +15/96 Test #15: UtilityUnitTests ............................. Passed 0.39 sec test 16 Start 16: UtilityMpiUnitTests @@ -229553,7 +229532,7 @@ 16: [----------] Global test environment tear-down 16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.37 sec +16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.43 sec test 17 Start 17: GmxlibTests @@ -229707,7 +229686,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (10 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -229725,9 +229704,9 @@ 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (6 ms total) +17: [==========] 78 tests from 2 test suites ran. (11 ms total) 17: [ PASSED ] 78 tests. -17/96 Test #17: GmxlibTests .................................. Passed 0.22 sec +17/96 Test #17: GmxlibTests .................................. Passed 0.32 sec test 18 Start 18: MdlibUnitTest @@ -229779,10 +229758,10 @@ 18: 18: [----------] 2 tests from PrEbinTest 18: [ RUN ] PrEbinTest.HandlesAverages -18: [ OK ] PrEbinTest.HandlesAverages (23 ms) +18: [ OK ] PrEbinTest.HandlesAverages (120 ms) 18: [ RUN ] PrEbinTest.HandlesEmptyAverages 18: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -18: [----------] 2 tests from PrEbinTest (23 ms total) +18: [----------] 2 tests from PrEbinTest (120 ms total) 18: 18: [----------] 3 tests from EnergyDriftTracker 18: [ RUN ] EnergyDriftTracker.emptyWorks @@ -229893,9 +229872,9 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (11 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (5 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -229924,12 +229903,12 @@ 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -18: [----------] 28 tests from WithParameters/ConstraintsTest (13 ms total) +18: [----------] 28 tests from WithParameters/ConstraintsTest (21 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (64 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) @@ -229940,26 +229919,26 @@ 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (7 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (6 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (27 ms total) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (87 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -230118,7 +230097,7 @@ 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/11 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/11 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/12 -18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/12 (0 ms) +18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/12 (3 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/13 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/13 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/14 @@ -230127,7 +230106,7 @@ 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/15 (0 ms) 18: [ RUN ] WithParameters/LangevinTest.SimpleIntegration/16 18: [ OK ] WithParameters/LangevinTest.SimpleIntegration/16 (0 ms) -18: [----------] 17 tests from WithParameters/LangevinTest (4 ms total) +18: [----------] 17 tests from WithParameters/LangevinTest (6 ms total) 18: 18: [----------] 16 tests from WithParameters/LeapFrogTest 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -230162,7 +230141,7 @@ 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (20 ms total) +18: [----------] 16 tests from WithParameters/LeapFrogTest (21 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -230256,7 +230235,7 @@ 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 -18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) +18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (1 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 @@ -230445,7 +230424,7 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (14 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (12 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -230728,7 +230707,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (14 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (11 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -231011,7 +230990,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (13 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (11 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -231294,7 +231273,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (8 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (11 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -231577,7 +231556,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (6 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (11 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -231860,7 +231839,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (6 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (11 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -231880,21 +231859,21 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -18: [----------] 13 tests from WithParameters/SettleTest (4 ms total) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) +18: [----------] 13 tests from WithParameters/SettleTest (8 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 1032 tests from 27 test suites ran. (160 ms total) +18: [==========] 1032 tests from 27 test suites ran. (338 ms total) 18: [ PASSED ] 1032 tests. -18/96 Test #18: MdlibUnitTest ................................ Passed 0.43 sec +18/96 Test #18: MdlibUnitTest ................................ Passed 1.00 sec test 19 Start 19: AwhTest @@ -231946,7 +231925,7 @@ 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -231964,12 +231943,12 @@ 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (17 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -231981,9 +231960,9 @@ 19: [----------] 3 tests from WithParameters/FrictionMetricTest (13 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (38 ms total) +19: [==========] 25 tests from 9 test suites ran. (40 ms total) 19: [ PASSED ] 25 tests. -19/96 Test #19: AwhTest ...................................... Passed 0.23 sec +19/96 Test #19: AwhTest ...................................... Passed 0.40 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -232043,7 +232022,7 @@ 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. -20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.19 sec +20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.26 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -232088,7 +232067,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -5343233 +21: Setting the LD random seed to -270590977 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232101,7 +232080,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (84 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -232126,7 +232105,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -50354185 +21: Setting the LD random seed to -1680019586 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232139,7 +232118,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (48 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (7 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -232164,7 +232143,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to 1205782399 +21: Setting the LD random seed to -50349089 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -232177,7 +232156,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (51 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (7 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -232202,7 +232181,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -681587267 +21: Setting the LD random seed to -152044769 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232224,7 +232203,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (59 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (13 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -232260,7 +232239,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to 1473969150 +21: Setting the LD random seed to 1608482774 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -232284,7 +232263,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (109 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (16 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -232308,7 +232287,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -22026305 +21: Setting the LD random seed to -369190545 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -232322,8 +232301,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (53 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (326 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (8 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (137 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -232357,9 +232336,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (328 ms total) +21: [==========] 21 tests from 5 test suites ran. (140 ms total) 21: [ PASSED ] 21 tests. -21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.53 sec +21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.46 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -232406,7 +232385,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -193363969 +22: Setting the LD random seed to 401030910 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232419,10 +232398,10 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (85 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -22: [----------] 6 tests from ColvarsOptionsTest (5 ms total) +22: [----------] 6 tests from ColvarsOptionsTest (86 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -232449,7 +232428,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -554188809 +22: Setting the LD random seed to -403113033 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232462,7 +232441,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (36 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -232487,7 +232466,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 771734939 +22: Setting the LD random seed to -421799981 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232500,7 +232479,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (44 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (143 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -232525,7 +232504,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -206570056 +22: Setting the LD random seed to -1216381969 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232538,7 +232517,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (48 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -232563,7 +232542,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -1209410626 +22: Setting the LD random seed to -1241514053 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232576,8 +232555,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (43 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (172 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (8 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (164 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -232606,7 +232585,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 2145345535 +22: Setting the LD random seed to -708843553 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232619,7 +232598,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (68 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (9 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -232644,7 +232623,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -624539723 +22: Setting the LD random seed to -9962569 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232657,7 +232636,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (75 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (6 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -232682,7 +232661,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 1807712189 +22: Setting the LD random seed to 1190658039 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232695,7 +232674,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (118 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (32 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -232720,7 +232699,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 2142830587 +22: Setting the LD random seed to 2080305855 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -232742,13 +232721,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (79 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (342 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (33 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (83 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (520 ms total) +22: [==========] 16 tests from 4 test suites ran. (334 ms total) 22: [ PASSED ] 16 tests. -22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.74 sec +22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.65 sec test 23 Start 23: PlumedAppliedForcesUnitTests @@ -232898,7 +232877,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -1616117849 +23: Setting the LD random seed to -349376577 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -232911,7 +232890,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to 1977604406 +23: Setting the LD random seed to -2369029 23: 23: Generated 3 of the 3 non-bonded parameter combinations 23: @@ -232931,7 +232910,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -76681428 +23: Setting the LD random seed to -267393 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232951,7 +232930,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -290457605 +23: Setting the LD random seed to -109060105 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232969,7 +232948,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -1686110926 +23: Setting the LD random seed to -270671876 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232981,7 +232960,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -1562509571 +23: Setting the LD random seed to 1341104119 23: 23: Generated 331705 of the 331705 non-bonded parameter combinations 23: @@ -233006,13 +232985,13 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] PlumedOptionsTest.setTopology (629 ms) -23: [----------] 8 tests from PlumedOptionsTest (630 ms total) +23: [ OK ] PlumedOptionsTest.setTopology (334 ms) +23: [----------] 8 tests from PlumedOptionsTest (334 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 8 tests from 1 test suite ran. (630 ms total) +23: [==========] 8 tests from 1 test suite ran. (335 ms total) 23: [ PASSED ] 8 tests. -23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.82 sec +23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 1.33 sec test 24 Start 24: PlumedMDTests @@ -233033,12 +233012,12 @@ 24: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 2 tests from 1 test suite ran. (14 ms total) +24: [==========] 2 tests from 1 test suite ran. (168 ms total) 24: [ PASSED ] 0 tests. 24: [ SKIPPED ] 2 tests, listed below: 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -24/96 Test #24: PlumedMDTests ................................ Passed 0.20 sec +24/96 Test #24: PlumedMDTests ................................ Passed 0.45 sec test 25 Start 25: NNPotAppliedForcesUnitTest @@ -233092,7 +233071,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -51447315 +25: Setting the LD random seed to -269041794 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233105,7 +233084,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (4 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -233130,7 +233109,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -170131473 +25: Setting the LD random seed to 1228341054 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -233143,7 +233122,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (181 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (3 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -233168,7 +233147,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -537529687 +25: Setting the LD random seed to -1690304673 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233190,7 +233169,7 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (187 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (20 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -233226,7 +233205,7 @@ 25: There were 5 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -55090897 +25: Setting the LD random seed to -403073169 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -233250,8 +233229,8 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (64 ms) -25: [----------] 5 tests from NNPotTopologyPreprocessorTest (437 ms total) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (217 ms) +25: [----------] 5 tests from NNPotTopologyPreprocessorTest (245 ms total) 25: 25: [----------] 1 test from NNPotForceProviderTest 25: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -233259,9 +233238,9 @@ 25: [----------] 1 test from NNPotForceProviderTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 12 tests from 4 test suites ran. (438 ms total) +25: [==========] 12 tests from 4 test suites ran. (246 ms total) 25: [ PASSED ] 12 tests. -25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.64 sec +25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.77 sec test 26 Start 26: AppliedForcesUnitTest @@ -233282,7 +233261,7 @@ 26: [----------] Global test environment tear-down 26: [==========] 3 tests from 1 test suite ran. (0 ms total) 26: [ PASSED ] 3 tests. -26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.20 sec +26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.31 sec test 27 Start 27: ListedForcesTest @@ -233340,7 +233319,7 @@ 27: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 27: [ RUN ] Bond/ListedForcesTest.Ifunc/23 27: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -27: [----------] 24 tests from Bond/ListedForcesTest (4 ms total) +27: [----------] 24 tests from Bond/ListedForcesTest (3 ms total) 27: 27: [----------] 33 tests from Angle/ListedForcesTest 27: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -233514,7 +233493,7 @@ 27: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 27: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) +27: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) 27: 27: [----------] 3 tests from BondZeroLength/ListedForcesTest 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -233580,12 +233559,12 @@ 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 27: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) +27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 132 tests from 9 test suites ran. (19 ms total) +27: [==========] 132 tests from 9 test suites ran. (18 ms total) 27: [ PASSED ] 132 tests. -27/96 Test #27: ListedForcesTest ............................. Passed 0.23 sec +27/96 Test #27: ListedForcesTest ............................. Passed 0.30 sec test 28 Start 28: NbnxmTests @@ -233675,29 +233654,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -233867,29 +233846,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -233915,29 +233894,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -233963,29 +233942,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -234155,29 +234134,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 28: There are no combination rule versions of the plain-C kernel @@ -234203,39 +234182,39 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone @@ -234293,23 +234272,23 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone @@ -234321,7 +234300,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch @@ -234329,9 +234308,9 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombGeom @@ -234339,11 +234318,11 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone @@ -234357,19 +234336,19 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom @@ -234379,7 +234358,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone @@ -234399,11 +234378,11 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -234766,10 +234745,10 @@ 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -28: [----------] 360 tests from Combinations/NbnxmKernelTest (392 ms total) +28: [----------] 360 tests from Combinations/NbnxmKernelTest (548 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 383 tests from 4 test suites ran. (393 ms total) +28: [==========] 383 tests from 4 test suites ran. (549 ms total) 28: [ PASSED ] 185 tests. 28: [ SKIPPED ] 198 tests, listed below: 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -234970,7 +234949,7 @@ 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28/96 Test #28: NbnxmTests ................................... Passed 0.63 sec +28/96 Test #28: NbnxmTests ................................... Passed 0.86 sec test 29 Start 29: NbnxmGpuTests @@ -234980,7 +234959,7 @@ 29: [==========] Running 0 tests from 0 test suites. 29: [==========] 0 tests from 0 test suites ran. (0 ms total) 29: [ PASSED ] 0 tests. -29/96 Test #29: NbnxmGpuTests ................................ Passed 0.20 sec +29/96 Test #29: NbnxmGpuTests ................................ Passed 0.48 sec test 30 Start 30: CommandLineUnitTests @@ -235126,15 +235105,15 @@ 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 30: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (29 ms) +30: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (103 ms) 30: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 30: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -30: [----------] 22 tests from ParseCommonArgsTest (31 ms total) +30: [----------] 22 tests from ParseCommonArgsTest (105 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 60 tests from 7 test suites ran. (36 ms total) +30: [==========] 60 tests from 7 test suites ran. (111 ms total) 30: [ PASSED ] 60 tests. -30/96 Test #30: CommandLineUnitTests ......................... Passed 0.22 sec +30/96 Test #30: CommandLineUnitTests ......................... Passed 0.40 sec test 31 Start 31: DomDecTests @@ -235170,7 +235149,7 @@ 31: [----------] Global test environment tear-down 31: [==========] 9 tests from 2 test suites ran. (0 ms total) 31: [ PASSED ] 9 tests. -31/96 Test #31: DomDecTests .................................. Passed 0.20 sec +31/96 Test #31: DomDecTests .................................. Passed 0.27 sec test 32 Start 32: DomDecMpiTests @@ -235193,7 +235172,7 @@ 32: [----------] Global test environment tear-down 32: [==========] 4 tests from 1 test suite ran. (0 ms total) 32: [ PASSED ] 4 tests. -32/96 Test #32: DomDecMpiTests ............................... Passed 0.31 sec +32/96 Test #32: DomDecMpiTests ............................... Passed 0.61 sec test 33 Start 33: EwaldUnitTests @@ -235219,7 +235198,7 @@ 33: 33: [----------] 108 tests from Pme_SplineAndSpreadTest 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -235325,7 +235304,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -235375,7 +235354,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -235434,7 +235413,7 @@ 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -33: [----------] 108 tests from Pme_SplineAndSpreadTest (91 ms total) +33: [----------] 108 tests from Pme_SplineAndSpreadTest (92 ms total) 33: 33: [----------] 64 tests from Pme_SolveTest 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235693,7 +235672,7 @@ 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from Pme_SolveTest (15 ms total) +33: [----------] 64 tests from Pme_SolveTest (11 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235824,7 +235803,7 @@ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (5 ms total) +33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -235955,7 +235934,7 @@ 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 33: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (8 ms total) +33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (5 ms total) 33: 33: [----------] 64 tests from PmeDiffEps_SolveTest 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236214,7 +236193,7 @@ 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 33: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -33: [----------] 64 tests from PmeDiffEps_SolveTest (10 ms total) +33: [----------] 64 tests from PmeDiffEps_SolveTest (9 ms total) 33: 33: [----------] 72 tests from Pme_GatherTest 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -236361,7 +236340,7 @@ 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 33: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 33: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -33: [----------] 72 tests from Pme_GatherTest (11 ms total) +33: [----------] 72 tests from Pme_GatherTest (12 ms total) 33: 33: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 33: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -236396,15 +236375,15 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 @@ -236420,15 +236399,15 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (32 ms total) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) +33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (33 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 407 tests from 9 test suites ran. (176 ms total) +33: [==========] 407 tests from 9 test suites ran. (169 ms total) 33: [ PASSED ] 311 tests. 33: [ SKIPPED ] 96 tests, listed below: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -236527,7 +236506,7 @@ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -33/96 Test #33: EwaldUnitTests ............................... Passed 0.42 sec +33/96 Test #33: EwaldUnitTests ............................... Passed 0.83 sec test 34 Start 34: FFTUnitTests @@ -236538,15 +236517,15 @@ 34: [----------] Global test environment set-up. 34: [----------] 2 tests from ManyFFTTest 34: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (7 ms) +34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 34: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (23 ms) -34: [----------] 2 tests from ManyFFTTest (31 ms total) +34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) +34: [----------] 2 tests from ManyFFTTest (18 ms total) 34: 34: [----------] 1 test from FFTTest 34: [ RUN ] FFTTest.Real2DLength18_15Test -34: [ OK ] FFTTest.Real2DLength18_15Test (6 ms) -34: [----------] 1 test from FFTTest (6 ms total) +34: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) +34: [----------] 1 test from FFTTest (3 ms total) 34: 34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -236556,7 +236535,7 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (4 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 @@ -236566,22 +236545,22 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (13 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (17 ms) -34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (44 ms total) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) +34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (26 ms total) 34: 34: [----------] 2 tests from Works/ParameterizedFFTTest3D 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (1 ms) 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) -34: [----------] 2 tests from Works/ParameterizedFFTTest3D (3 ms total) +34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) +34: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 15 tests from 4 test suites ran. (85 ms total) +34: [==========] 15 tests from 4 test suites ran. (50 ms total) 34: [ PASSED ] 15 tests. -34/96 Test #34: FFTUnitTests ................................. Passed 0.44 sec +34/96 Test #34: FFTUnitTests ................................. Passed 0.51 sec test 35 Start 35: GpuUtilsUnitTests @@ -236793,7 +236772,7 @@ 35: [----------] Global test environment tear-down 35: [==========] 67 tests from 22 test suites ran. (1 ms total) 35: [ PASSED ] 67 tests. -35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.41 sec +35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.67 sec test 36 Start 36: HardwareUnitTests @@ -236804,19 +236783,19 @@ 36: [----------] Global test environment set-up. 36: [----------] 1 test from CpuInfoTest 36: [ RUN ] CpuInfoTest.SupportLevel -36: [ OK ] CpuInfoTest.SupportLevel (3 ms) -36: [----------] 1 test from CpuInfoTest (3 ms total) +36: [ OK ] CpuInfoTest.SupportLevel (46 ms) +36: [----------] 1 test from CpuInfoTest (46 ms total) 36: 36: [----------] 4 tests from HardwareTopologyTest 36: [ RUN ] HardwareTopologyTest.Execute -36: [ OK ] HardwareTopologyTest.Execute (17 ms) +36: [ OK ] HardwareTopologyTest.Execute (56 ms) 36: [ RUN ] HardwareTopologyTest.HwlocExecute -36: [ OK ] HardwareTopologyTest.HwlocExecute (12 ms) +36: [ OK ] HardwareTopologyTest.HwlocExecute (59 ms) 36: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (18 ms) +36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (64 ms) 36: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (12 ms) -36: [----------] 4 tests from HardwareTopologyTest (61 ms total) +36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (87 ms) +36: [----------] 4 tests from HardwareTopologyTest (268 ms total) 36: 36: [----------] 1 test from DevicesManagerTest 36: [ RUN ] DevicesManagerTest.Serialization @@ -236831,7 +236810,7 @@ 36: 36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -236840,11 +236819,11 @@ 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (3 ms total) 36: 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -236853,7 +236832,7 @@ 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) 36: 36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 @@ -236864,26 +236843,26 @@ 36: 36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 36: 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 36: 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 36: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 10 test suites ran. (74 ms total) +36: [==========] 22 tests from 10 test suites ran. (329 ms total) 36: [ PASSED ] 22 tests. 36: 36: YOU HAVE 1 DISABLED TEST 36: -36/96 Test #36: HardwareUnitTests ............................ Passed 0.35 sec +36/96 Test #36: HardwareUnitTests ............................ Passed 0.59 sec test 37 Start 37: MathUnitTests @@ -237003,7 +236982,7 @@ 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (21 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (17 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (18 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -237012,7 +236991,7 @@ 37: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 37: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -37: [----------] 14 tests from DensitySimilarityTest (40 ms total) +37: [----------] 14 tests from DensitySimilarityTest (41 ms total) 37: 37: [----------] 6 tests from StructureSimilarityTest 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -237091,7 +237070,7 @@ 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 37: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -37: [----------] 21 tests from FunctionTest (1 ms total) +37: [----------] 21 tests from FunctionTest (2 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 37: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -237672,9 +237651,9 @@ 37: [----------] 41 tests from RVecTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 328 tests from 41 test suites ran. (43 ms total) +37: [==========] 328 tests from 41 test suites ran. (48 ms total) 37: [ PASSED ] 328 tests. -37/96 Test #37: MathUnitTests ................................ Passed 0.25 sec +37/96 Test #37: MathUnitTests ................................ Passed 0.76 sec test 38 Start 38: MdrunUtilityUnitTests @@ -237731,12 +237710,12 @@ 38: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 38: NOTE: Affinity setting for 1/2 threads failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -38: [----------] 17 tests from ThreadAffinityTest (2 ms total) +38: [----------] 17 tests from ThreadAffinityTest (3 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 21 tests from 2 test suites ran. (2 ms total) +38: [==========] 21 tests from 2 test suites ran. (3 ms total) 38: [ PASSED ] 21 tests. -38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.19 sec +38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.46 sec test 39 Start 39: MdrunUtilityMpiUnitTests @@ -237758,7 +237737,7 @@ 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -39: [----------] 6 tests from ThreadAffinityMultiRankTest (1 ms total) +39: [----------] 6 tests from ThreadAffinityMultiRankTest (2 ms total) 39: 39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -237775,12 +237754,12 @@ 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (1 ms total) +39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (2 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 13 tests from 2 test suites ran. (3 ms total) +39: [==========] 13 tests from 2 test suites ran. (4 ms total) 39: [ PASSED ] 13 tests. -39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.36 sec +39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.59 sec test 40 Start 40: MDSpanTests @@ -237877,7 +237856,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 32 tests from 7 test suites ran. (0 ms total) 40: [ PASSED ] 32 tests. -40/96 Test #40: MDSpanTests .................................. Passed 0.22 sec +40/96 Test #40: MDSpanTests .................................. Passed 0.30 sec test 41 Start 41: MdtypesUnitTest @@ -237910,10 +237889,10 @@ 41: 41: [----------] 2 tests from CheckpointDataTest 41: [ RUN ] CheckpointDataTest.SingleDataTest -41: [ OK ] CheckpointDataTest.SingleDataTest (1708 ms) +41: [ OK ] CheckpointDataTest.SingleDataTest (2416 ms) 41: [ RUN ] CheckpointDataTest.MultiDataTest -41: [ OK ] CheckpointDataTest.MultiDataTest (4176 ms) -41: [----------] 2 tests from CheckpointDataTest (5885 ms total) +41: [ OK ] CheckpointDataTest.MultiDataTest (505 ms) +41: [----------] 2 tests from CheckpointDataTest (2922 ms total) 41: 41: [----------] 7 tests from ForceBuffers 41: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -238066,7 +238045,7 @@ 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 41: 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -238102,9 +238081,9 @@ 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 97 tests from 7 test suites ran. (5886 ms total) +41: [==========] 97 tests from 7 test suites ran. (2924 ms total) 41: [ PASSED ] 97 tests. -41/96 Test #41: MdtypesUnitTest .............................. Passed 6.09 sec +41/96 Test #41: MdtypesUnitTest .............................. Passed 3.18 sec test 42 Start 42: OnlineHelpUnitTests @@ -238167,12 +238146,12 @@ 42: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 42: [ RUN ] HelpWriterContextTest.FormatsTitles 42: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -42: [----------] 11 tests from HelpWriterContextTest (1 ms total) +42: [----------] 11 tests from HelpWriterContextTest (0 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 22 tests from 4 test suites ran. (2 ms total) +42: [==========] 22 tests from 4 test suites ran. (1 ms total) 42: [ PASSED ] 22 tests. -42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.20 sec +42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.26 sec test 43 Start 43: OptionsUnitTests @@ -238462,7 +238441,7 @@ 43: [----------] Global test environment tear-down 43: [==========] 112 tests from 18 test suites ran. (4 ms total) 43: [ PASSED ] 112 tests. -43/96 Test #43: OptionsUnitTests ............................. Passed 0.42 sec +43/96 Test #43: OptionsUnitTests ............................. Passed 0.26 sec test 44 Start 44: PbcutilUnitTest @@ -238561,9 +238540,9 @@ 44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 37 tests from 5 test suites ran. (6 ms total) +44: [==========] 37 tests from 5 test suites ran. (7 ms total) 44: [ PASSED ] 37 tests. -44/96 Test #44: PbcutilUnitTest .............................. Passed 0.34 sec +44/96 Test #44: PbcutilUnitTest .............................. Passed 0.25 sec test 45 Start 45: RandomUnitTests @@ -238691,9 +238670,9 @@ 45: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 44 tests from 10 test suites ran. (3 ms total) +45: [==========] 44 tests from 10 test suites ran. (2 ms total) 45: [ PASSED ] 44 tests. -45/96 Test #45: RandomUnitTests .............................. Passed 0.19 sec +45/96 Test #45: RandomUnitTests .............................. Passed 0.36 sec test 46 Start 46: RestraintTests @@ -238710,7 +238689,7 @@ 46: [----------] Global test environment tear-down 46: [==========] 1 test from 1 test suite ran. (0 ms total) 46: [ PASSED ] 1 test. -46/96 Test #46: RestraintTests ............................... Passed 0.47 sec +46/96 Test #46: RestraintTests ............................... Passed 0.59 sec test 47 Start 47: TableUnitTests @@ -238735,7 +238714,7 @@ 47: [ RUN ] SplineTableTest/0.TwoFunctions 47: [ OK ] SplineTableTest/0.TwoFunctions (12 ms) 47: [ RUN ] SplineTableTest/0.ThreeFunctions -47: [ OK ] SplineTableTest/0.ThreeFunctions (13 ms) +47: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) 47: [ RUN ] SplineTableTest/0.Simd 47: [ OK ] SplineTableTest/0.Simd (2 ms) 47: [ RUN ] SplineTableTest/0.SimdTwoFunctions @@ -238756,19 +238735,19 @@ 47: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 47: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/1.TwoFunctions -47: [ OK ] SplineTableTest/1.TwoFunctions (2 ms) +47: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) 47: [ RUN ] SplineTableTest/1.ThreeFunctions 47: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 47: [ RUN ] SplineTableTest/1.Simd 47: [ OK ] SplineTableTest/1.Simd (0 ms) 47: [ RUN ] SplineTableTest/1.SimdTwoFunctions -47: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -47: [----------] 10 tests from SplineTableTest/1 (8 ms total) +47: [ OK ] SplineTableTest/1.SimdTwoFunctions (2 ms) +47: [----------] 10 tests from SplineTableTest/1 (9 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 20 tests from 2 test suites ran. (58 ms total) +47: [==========] 20 tests from 2 test suites ran. (59 ms total) 47: [ PASSED ] 20 tests. -47/96 Test #47: TableUnitTests ............................... Passed 0.25 sec +47/96 Test #47: TableUnitTests ............................... Passed 0.30 sec test 48 Start 48: TaskAssignmentUnitTests @@ -238792,7 +238771,7 @@ 48: [----------] Global test environment tear-down 48: [==========] 3 tests from 2 test suites ran. (0 ms total) 48: [ PASSED ] 3 tests. -48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.49 sec +48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.27 sec test 49 Start 49: GmxTimingTests @@ -238819,7 +238798,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 6 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 6 tests. -49/96 Test #49: GmxTimingTests ............................... Passed 0.20 sec +49/96 Test #49: GmxTimingTests ............................... Passed 0.28 sec test 50 Start 50: TopologyTest @@ -238873,7 +238852,7 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +50: [ OK ] IndexTest.AnalyseWorksDefaultGroups (4 ms) 50: [ RUN ] IndexTest.WriteIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -238885,7 +238864,7 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteIndexWorks (5 ms) +50: [ OK ] IndexTest.WriteIndexWorks (4 ms) 50: [ RUN ] IndexTest.WriteAndReadIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -238897,8 +238876,8 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) -50: [----------] 3 tests from IndexTest (10 ms total) +50: [ OK ] IndexTest.WriteAndReadIndexWorks (3 ms) +50: [----------] 3 tests from IndexTest (12 ms total) 50: 50: [----------] 4 tests from MtopTest 50: [ RUN ] MtopTest.RangeBasedLoop @@ -238922,7 +238901,7 @@ 50: [ RUN ] StringTableTest.AddSingleEntry 50: [ OK ] StringTableTest.AddSingleEntry (0 ms) 50: [ RUN ] StringTableTest.CanAccessWithAt -50: [ OK ] StringTableTest.CanAccessWithAt (10 ms) +50: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 50: [ RUN ] StringTableTest.CanAccessWithBracket 50: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 50: [ RUN ] StringTableTest.ThrowsOutOfRange @@ -238945,7 +238924,7 @@ 50: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 50: [ RUN ] StringTableTest.CanCopyToLegacyTable 50: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -50: [----------] 13 tests from StringTableTest (12 ms total) +50: [----------] 13 tests from StringTableTest (3 ms total) 50: 50: [----------] 6 tests from LegacySymtabTest 50: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -239195,12 +239174,12 @@ 50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (12 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 153 tests from 10 test suites ran. (36 ms total) +50: [==========] 153 tests from 10 test suites ran. (28 ms total) 50: [ PASSED ] 153 tests. 50: 50: YOU HAVE 1 DISABLED TEST 50: -50/96 Test #50: TopologyTest ................................. Passed 0.26 sec +50/96 Test #50: TopologyTest ................................. Passed 0.25 sec test 51 Start 51: PullTest @@ -239235,7 +239214,7 @@ 51: [----------] Global test environment tear-down 51: [==========] 10 tests from 1 test suite ran. (0 ms total) 51: [ PASSED ] 10 tests. -51/96 Test #51: PullTest ..................................... Passed 0.20 sec +51/96 Test #51: PullTest ..................................... Passed 0.25 sec test 52 Start 52: SimdUnitTests @@ -239638,7 +239617,7 @@ 52: [ RUN ] SimdMathTest.sqrtUnsafe 52: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 52: [ RUN ] SimdMathTest.inv -52: [ OK ] SimdMathTest.inv (2 ms) +52: [ OK ] SimdMathTest.inv (1 ms) 52: [ RUN ] SimdMathTest.maskzInv 52: [ OK ] SimdMathTest.maskzInv (0 ms) 52: [ RUN ] SimdMathTest.cbrt @@ -239650,11 +239629,11 @@ 52: [ RUN ] SimdMathTest.log 52: [ OK ] SimdMathTest.log (0 ms) 52: [ RUN ] SimdMathTest.exp2 -52: [ OK ] SimdMathTest.exp2 (0 ms) +52: [ OK ] SimdMathTest.exp2 (1 ms) 52: [ RUN ] SimdMathTest.exp2Unsafe 52: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 52: [ RUN ] SimdMathTest.exp -52: [ OK ] SimdMathTest.exp (0 ms) +52: [ OK ] SimdMathTest.exp (1 ms) 52: [ RUN ] SimdMathTest.expUnsafe 52: [ OK ] SimdMathTest.expUnsafe (0 ms) 52: [ RUN ] SimdMathTest.pow @@ -239668,9 +239647,9 @@ 52: [ RUN ] SimdMathTest.sin 52: [ OK ] SimdMathTest.sin (0 ms) 52: [ RUN ] SimdMathTest.cos -52: [ OK ] SimdMathTest.cos (0 ms) +52: [ OK ] SimdMathTest.cos (1 ms) 52: [ RUN ] SimdMathTest.tan -52: [ OK ] SimdMathTest.tan (0 ms) +52: [ OK ] SimdMathTest.tan (1 ms) 52: [ RUN ] SimdMathTest.asin 52: [ OK ] SimdMathTest.asin (0 ms) 52: [ RUN ] SimdMathTest.acos @@ -239696,17 +239675,17 @@ 52: [ RUN ] SimdMathTest.cbrtSingleAccuracy 52: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -52: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 52: [ RUN ] SimdMathTest.log2SingleAccuracy 52: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.logSingleAccuracy 52: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.exp2SingleAccuracy -52: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 52: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 52: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.expSingleAccuracy -52: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 52: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 52: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.powSingleAccuracy @@ -239720,9 +239699,9 @@ 52: [ RUN ] SimdMathTest.sinSingleAccuracy 52: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.cosSingleAccuracy -52: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 52: [ RUN ] SimdMathTest.tanSingleAccuracy -52: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) +52: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 52: [ RUN ] SimdMathTest.asinSingleAccuracy 52: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.acosSingleAccuracy @@ -239735,7 +239714,7 @@ 52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -52: [----------] 56 tests from SimdMathTest (27 ms total) +52: [----------] 56 tests from SimdMathTest (34 ms total) 52: 52: [----------] 1 test from EmptyArrayRefTest 52: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -239887,9 +239866,9 @@ 52: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 288 tests from 22 test suites ran. (29 ms total) +52: [==========] 288 tests from 22 test suites ran. (36 ms total) 52: [ PASSED ] 288 tests. -52/96 Test #52: SimdUnitTests ................................ Passed 0.26 sec +52/96 Test #52: SimdUnitTests ................................ Passed 0.30 sec test 53 Start 53: CompatibilityHelpersTests @@ -239937,7 +239916,7 @@ 53: [----------] Global test environment tear-down 53: [==========] 9 tests from 6 test suites ran. (0 ms total) 53: [ PASSED ] 9 tests. -53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.19 sec +53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.28 sec test 54 Start 54: GmxAnaTest @@ -239978,7 +239957,7 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithAll (624 ms) +54: [ OK ] GmxChiTest.gmxchiWorksWithAll (1163 ms) 54: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 54: Analyzing from residue 2 to residue 6 54: 5 residues with dihedrals found @@ -239993,8 +239972,8 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (346 ms) -54: [----------] 2 tests from GmxChiTest (1042 ms total) +54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (577 ms) +54: [----------] 2 tests from GmxChiTest (1812 ms total) 54: 54: [----------] 10 tests from MindistTest 54: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -240008,7 +239987,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (13 ms) +54: [ OK ] MindistTest.mindistWorksWithSingleAtoms (118 ms) 54: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240032,7 +240011,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) +54: [ OK ] MindistTest.mindistDoesNotPickUpContacts (25 ms) 54: [ RUN ] MindistTest.mindistPicksUpContacts 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240057,7 +240036,7 @@ 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.ngWorks (3 ms) +54: [ OK ] MindistTest.ngWorks (0 ms) 54: [ RUN ] MindistTest.groupWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240069,7 +240048,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.groupWorks (0 ms) +54: [ OK ] MindistTest.groupWorks (384 ms) 54: [ RUN ] MindistTest.maxDistWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240081,7 +240060,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 2: 'atom3' 54: Selected 3: 'atoms12' -54: [ OK ] MindistTest.maxDistWorks (0 ms) +54: [ OK ] MindistTest.maxDistWorks (50 ms) 54: [ RUN ] MindistTest.noPbcWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240093,7 +240072,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 0: 'atom1' 54: Selected 1: 'atom2' -54: [ OK ] MindistTest.noPbcWorks (0 ms) +54: [ OK ] MindistTest.noPbcWorks (1 ms) 54: [ RUN ] MindistTest.resPerTimeWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240105,7 +240084,7 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 3: 'atoms12' 54: Selected 2: 'atom3' -54: [ OK ] MindistTest.resPerTimeWorks (15 ms) +54: [ OK ] MindistTest.resPerTimeWorks (154 ms) 54: [ RUN ] MindistTest.matrixWorks 54: Group 0 ( atom1) has 1 elements 54: Group 1 ( atom2) has 1 elements @@ -240117,8 +240096,8 @@ 54: Reading frame 0 time 0.000 Last frame 0 time 0.000 54: Selected 5: 'atoms123' 54: Special case: making distance matrix between all atoms in group atoms123 -54: [ OK ] MindistTest.matrixWorks (0 ms) -54: [----------] 10 tests from MindistTest (38 ms total) +54: [ OK ] MindistTest.matrixWorks (1 ms) +54: [----------] 10 tests from MindistTest (738 ms total) 54: 54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -240135,7 +240114,7 @@ 54: Group 2 ( SOL) has 6 elements 54: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240143,7 +240122,7 @@ 54: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 54: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (2 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240151,7 +240130,7 @@ 54: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 54: Reading frame 1 time 1.000 Last frame 1 time 1.000 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240188,7 +240167,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (3 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240235,7 +240214,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (2 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240282,7 +240261,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (2 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -240306,12 +240285,12 @@ 54: 54: Selected 0: 'System' 54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (2 ms) -54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (22 ms total) +54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (19 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 31 tests from 4 test suites ran. (1104 ms total) +54: [==========] 31 tests from 4 test suites ran. (2571 ms total) 54: [ PASSED ] 31 tests. -54/96 Test #54: GmxAnaTest ................................... Passed 1.31 sec +54/96 Test #54: GmxAnaTest ................................... Passed 2.94 sec test 55 Start 55: GmxPreprocessTests @@ -240327,7 +240306,7 @@ 55: 55: [----------] 4 tests from GenconfTest 55: [ RUN ] GenconfTest.nbox_Works -55: [ OK ] GenconfTest.nbox_Works (0 ms) +55: [ OK ] GenconfTest.nbox_Works (1 ms) 55: [ RUN ] GenconfTest.nbox_norenumber_Works 55: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 55: [ RUN ] GenconfTest.nbox_dist_Works @@ -240346,7 +240325,7 @@ 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -55: [----------] 4 tests from GenconfTest (2 ms total) +55: [----------] 4 tests from GenconfTest (3 ms total) 55: 55: [----------] 2 tests from GenionTest 55: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -240396,7 +240375,7 @@ 55: Replacing solvent molecule 155 (atom 465) with CL 55: Replacing solvent molecule 99 (atom 297) with CL 55: -55: Setting the LD random seed to -16924753 +55: Setting the LD random seed to -29688883 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240416,7 +240395,7 @@ 55: Will try to add 4 NA ions and 4 CL ions. 55: Select a continuous group of solvent molecules 55: Selected 1: 'Water' -55: [ OK ] GenionTest.HighConcentrationIonPlacement (244 ms) +55: [ OK ] GenionTest.HighConcentrationIonPlacement (331 ms) 55: [ RUN ] GenionTest.NoIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -240448,7 +240427,7 @@ 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 55: No ions to add, will just copy input configuration. -55: Setting the LD random seed to 700235367 +55: Setting the LD random seed to -455402761 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -240465,8 +240444,8 @@ 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GenionTest.NoIonPlacement (305 ms) -55: [----------] 2 tests from GenionTest (550 ms total) +55: [ OK ] GenionTest.NoIonPlacement (413 ms) +55: [----------] 2 tests from GenionTest (744 ms total) 55: 55: [----------] 1 test from GenRestrTest 55: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -240484,8 +240463,8 @@ 55: Group 9 ( SideChain-H) has 35 elements 55: Select a group: Select group to position restrain 55: Selected 3: 'C-alpha' -55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (4 ms) -55: [----------] 1 test from GenRestrTest (4 ms total) +55: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +55: [----------] 1 test from GenRestrTest (1 ms total) 55: 55: [----------] 9 tests from PreprocessingAtomTypesTest 55: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -240554,7 +240533,7 @@ 55: 55: There were 2 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -55: Setting the LD random seed to 1470969837 +55: Setting the LD random seed to -4758130 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240562,7 +240541,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -94396451 +55: Setting gen_seed to -143918260 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240578,7 +240557,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (10 ms) +55: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (4 ms) 55: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -240608,7 +240587,7 @@ 55: 55: 55: There were 3 NOTEs -55: Setting the LD random seed to -338198786 +55: Setting the LD random seed to -1149952537 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240616,7 +240595,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -426049 +55: Setting gen_seed to -26482311 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240632,10 +240611,10 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (3 ms) +55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (72 ms) 55: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 55: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (0 ms) -55: [----------] 3 tests from GromppDirectiveTest (14 ms total) +55: [----------] 3 tests from GromppDirectiveTest (77 ms total) 55: 55: [----------] 6 tests from InsertMoleculesTest 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -240808,7 +240787,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 55: 55: Output configuration contains 632 atoms in 212 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (5 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 55: Initialising inter-atomic distances... 55: @@ -240844,8 +240823,8 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 55: 55: Output configuration contains 6 atoms in 3 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (39 ms) -55: [----------] 6 tests from InsertMoleculesTest (48 ms total) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (2 ms) +55: [----------] 6 tests from InsertMoleculesTest (14 ms total) 55: 55: [----------] 3 tests from MassRepartitioning 55: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -240878,7 +240857,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) +55: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (3 ms) 55: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 55: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms) 55: [ RUN ] GetIrTest.AcceptsKeyWithoutValue @@ -240887,7 +240866,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +55: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) 55: [ RUN ] GetIrTest.RejectsValueWithoutKey 55: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 55: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -240898,14 +240877,14 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) +55: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (3 ms) 55: [ RUN ] GetIrTest.AcceptsEmptyLines 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +55: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 55: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -240962,7 +240941,7 @@ 55: compressibility must be > 0 when using pressure coupling Berendsen 55: 55: -55: [ OK ] GetIrTest.MtsCheckNstpcouple (50 ms) +55: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 55: [ RUN ] GetIrTest.MtsCheckNstdhdl 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -241000,21 +240979,21 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +55: [ OK ] GetIrTest.AcceptsElectricField (2 ms) 55: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +55: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 55: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +55: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) 55: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 55: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms) 55: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -241023,7 +241002,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 55: [ RUN ] GetIrTest.RejectsImplicitSolventYes 55: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 55: [ RUN ] GetIrTest.AcceptsMimic @@ -241032,7 +241011,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsMimic (11 ms) +55: [ OK ] GetIrTest.AcceptsMimic (3 ms) 55: [ RUN ] GetIrTest.AcceptsTransformationCoord 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -241046,7 +241025,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) +55: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) 55: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -241057,7 +241036,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (11 ms) +55: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 55: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -241069,7 +241048,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +55: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 55: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -241095,7 +241074,7 @@ 55: 55: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (5 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep @@ -241111,7 +241090,7 @@ 55: potentials. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (9 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -241138,7 +241117,7 @@ 55: simulation after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 55: 55: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -241147,12 +241126,12 @@ 55: simulation after 100001 steps. 55: 55: -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (7 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) +55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (2 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -55: [----------] 35 tests from GetIrTest (135 ms total) +55: [----------] 35 tests from GetIrTest (62 ms total) 55: 55: [----------] 6 tests from SolvateTest 55: [ RUN ] SolvateTest.cs_box_Works @@ -241195,7 +241174,7 @@ 55: Density : 1056.36 (g/l) 55: Number of solvent molecules: 47 55: -55: [ OK ] SolvateTest.cs_box_Works (7 ms) +55: [ OK ] SolvateTest.cs_box_Works (3 ms) 55: [ RUN ] SolvateTest.cs_cp_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241238,7 +241217,7 @@ 55: Density : 974.777 (g/l) 55: Number of solvent molecules: 886 55: -55: [ OK ] SolvateTest.cs_cp_Works (32 ms) +55: [ OK ] SolvateTest.cs_cp_Works (20 ms) 55: [ RUN ] SolvateTest.cs_cp_p_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241283,7 +241262,7 @@ 55: 55: Processing topology 55: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -55: [ OK ] SolvateTest.cs_cp_p_Works (76 ms) +55: [ OK ] SolvateTest.cs_cp_p_Works (59 ms) 55: [ RUN ] SolvateTest.shell_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241327,7 +241306,7 @@ 55: Density : 279.3 (g/l) 55: Number of solvent molecules: 252 55: -55: [ OK ] SolvateTest.shell_Works (29 ms) +55: [ OK ] SolvateTest.shell_Works (8 ms) 55: [ RUN ] SolvateTest.update_Topology_Works 55: Reading solute configuration 55: Reading solvent configuration @@ -241374,7 +241353,7 @@ 55: Processing topology 55: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -55: [ OK ] SolvateTest.update_Topology_Works (66 ms) +55: [ OK ] SolvateTest.update_Topology_Works (51 ms) 55: [ RUN ] SolvateTest.cs_pdb_big_box_Works 55: Reading solvent configuration 55: @@ -241415,8 +241394,8 @@ 55: Density : 826.409 (g/l) 55: Number of solvent molecules: 221 55: -55: [ OK ] SolvateTest.cs_pdb_big_box_Works (7 ms) -55: [----------] 6 tests from SolvateTest (219 ms total) +55: [ OK ] SolvateTest.cs_pdb_big_box_Works (6 ms) +55: [----------] 6 tests from SolvateTest (150 ms total) 55: 55: [----------] 1 test from TopDirTests 55: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -241694,7 +241673,7 @@ 55: ./src/gromacs/gmxpreprocess/tests/convparm.cpp:132: Skipped 55: Skipping interaction type that does not represent a interaction with parameters converted in grompp 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl (0 ms) -55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (1 ms total) +55: [----------] 95 tests from InteractionFunctionKind/ConvertInteractionsTest (2 ms total) 55: 55: [----------] 45 tests from SinglePeptideFragments/EditconfTest 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 @@ -241702,13 +241681,13 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (11 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241720,13 +241699,13 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (6 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241738,19 +241717,19 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (6 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (5 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 55: 55: Select a group for output: @@ -241760,7 +241739,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (16 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 55: 55: Select a group for output: @@ -241770,7 +241749,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 55: 55: Select a group for output: @@ -241780,7 +241759,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (5 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 55: 55: Select a group for output: @@ -241790,7 +241769,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 55: 55: Select a group for output: @@ -241800,7 +241779,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 55: 55: Select a group for output: @@ -241810,7 +241789,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (6 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 55: 55: Select a group for output: @@ -241853,7 +241832,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241905,7 +241884,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (20 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241931,7 +241910,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241944,7 +241923,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241957,7 +241936,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (12 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241977,7 +241956,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242037,7 +242016,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242077,7 +242056,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (7 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242097,7 +242076,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242137,7 +242116,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (11 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242156,7 +242135,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (7 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242175,7 +242154,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (5 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242194,7 +242173,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (3 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242213,7 +242192,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (9 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242270,7 +242249,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242289,7 +242268,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (23 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -242308,8 +242287,8 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (5 ms) -55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (167 ms total) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (6 ms) +55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (156 ms total) 55: 55: [----------] 16 tests from CorrectVelocity/MaxwellTest 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -242344,7 +242323,7 @@ 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -55: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) +55: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 55: 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 @@ -242372,7 +242351,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -35209493 +55: Setting the LD random seed to 788266747 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242380,7 +242359,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 2052782559 +55: Setting gen_seed to -68289793 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242418,7 +242397,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -36257857 +55: Setting the LD random seed to -1074266257 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242426,7 +242405,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 1911545820 +55: Setting gen_seed to 1894709695 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242442,7 +242421,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (17 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242464,7 +242443,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 2003679093 +55: Setting the LD random seed to 2142068217 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242472,7 +242451,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -52698161 +55: Setting gen_seed to -771786778 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242488,7 +242467,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (8 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242510,7 +242489,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -805381195 +55: Setting the LD random seed to -9346 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242518,7 +242497,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 771454779 +55: Setting gen_seed to -570688514 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242534,7 +242513,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (7 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (20 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 @@ -242548,7 +242527,7 @@ 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 @@ -242576,7 +242555,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1157128753 +55: Setting the LD random seed to -21040641 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242584,7 +242563,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -1764311761 +55: Setting gen_seed to -1077059329 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242600,7 +242579,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (4 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242622,7 +242601,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -211321473 +55: Setting the LD random seed to -471466009 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242630,7 +242609,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -138712333 +55: Setting gen_seed to 1039138287 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242650,7 +242629,7 @@ 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 @@ -242674,7 +242653,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -406847617 +55: Setting the LD random seed to -144736449 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242682,7 +242661,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -23814275 +55: Setting gen_seed to -319046157 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242698,13 +242677,13 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (4 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (0 ms) -55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (54 ms total) +55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (43 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 260 tests from 16 test suites ran. (1209 ms total) +55: [==========] 260 tests from 16 test suites ran. (1266 ms total) 55: [ PASSED ] 220 tests. 55: [ SKIPPED ] 40 tests, listed below: 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -242747,7 +242726,7 @@ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -55/96 Test #55: GmxPreprocessTests ........................... Passed 1.41 sec +55/96 Test #55: GmxPreprocessTests ........................... Passed 1.59 sec test 56 Start 56: Pdb2gmx1Test @@ -242836,7 +242815,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (74 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242919,7 +242898,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (61 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242998,7 +242977,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (44 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (67 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243079,7 +243058,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (73 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243162,7 +243141,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (69 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243245,7 +243224,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243413,7 +243392,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243583,7 +243562,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (70 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243663,7 +243642,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243746,7 +243725,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (39 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243825,7 +243804,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (50 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243906,7 +243885,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244072,7 +244051,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (64 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244158,7 +244137,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244324,7 +244303,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (89 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (179 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244410,7 +244389,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (81 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (278 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244490,7 +244469,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (60 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244573,7 +244552,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (42 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244652,7 +244631,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244816,7 +244795,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (83 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244899,7 +244878,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (33 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244985,7 +244964,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245067,7 +245046,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245151,7 +245130,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -245237,13 +245216,13 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (91 ms) -56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1238 ms total) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) +56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (1459 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 30 tests from 1 test suite ran. (1238 ms total) +56: [==========] 30 tests from 1 test suite ran. (1459 ms total) 56: [ PASSED ] 30 tests. -56/96 Test #56: Pdb2gmx1Test ................................. Passed 1.44 sec +56/96 Test #56: Pdb2gmx1Test ................................. Passed 1.70 sec test 57 Start 57: Pdb2gmx2Test @@ -245468,7 +245447,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (44 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245687,7 +245666,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (279 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245902,7 +245881,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (39 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246119,7 +246098,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (43 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246338,7 +246317,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246557,7 +246536,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (32 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246779,7 +246758,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (52 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246997,7 +246976,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247217,7 +247196,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247439,7 +247418,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247655,7 +247634,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247874,7 +247853,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248089,7 +248068,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248306,7 +248285,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248525,7 +248504,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248744,7 +248723,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248966,7 +248945,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (41 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249184,7 +249163,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249404,7 +249383,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249626,8 +249605,8 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) -57: [----------] 20 tests from G43a1/Pdb2gmxTest (675 ms total) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +57: [----------] 20 tests from G43a1/Pdb2gmxTest (849 ms total) 57: 57: [----------] 20 tests from G53a6/Pdb2gmxTest 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -249855,7 +249834,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250084,7 +250063,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (33 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250309,7 +250288,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (34 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250536,7 +250515,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250765,7 +250744,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250994,7 +250973,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251226,7 +251205,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251454,7 +251433,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (45 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251684,7 +251663,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251916,7 +251895,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252142,7 +252121,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252371,7 +252350,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252596,7 +252575,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252823,7 +252802,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (35 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253052,7 +253031,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253281,7 +253260,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253513,7 +253492,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (52 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253741,7 +253720,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253971,7 +253950,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -254203,13 +254182,13 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) -57: [----------] 20 tests from G53a6/Pdb2gmxTest (723 ms total) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +57: [----------] 20 tests from G53a6/Pdb2gmxTest (648 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 40 tests from 2 test suites ran. (1399 ms total) +57: [==========] 40 tests from 2 test suites ran. (1497 ms total) 57: [ PASSED ] 40 tests. -57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.59 sec +57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.75 sec test 58 Start 58: Pdb2gmx3Test @@ -254309,7 +254288,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254403,7 +254382,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254493,7 +254472,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (58 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254585,7 +254564,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254679,7 +254658,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (71 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254870,7 +254849,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (38 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254963,7 +254942,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (35 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -255058,7 +255037,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (65 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -255155,8 +255134,8 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (68 ms) -58: [----------] 10 tests from Amber/Pdb2gmxTest (384 ms total) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (70 ms) +58: [----------] 10 tests from Amber/Pdb2gmxTest (447 ms total) 58: 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest 58: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -255335,7 +255314,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (36 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (111 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255436,7 +255415,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (29 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255533,7 +255512,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (56 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255632,7 +255611,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255733,7 +255712,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255820,7 +255799,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255921,7 +255900,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (40 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256025,7 +256004,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256125,7 +256104,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256227,7 +256206,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (31 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256331,7 +256310,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (61 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256421,8 +256400,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (30 ms) -58: [----------] 12 tests from Charmm/Pdb2gmxTest (423 ms total) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +58: [----------] 12 tests from Charmm/Pdb2gmxTest (480 ms total) 58: 58: [----------] 8 tests from ChainSep/Pdb2gmxTest 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -256536,7 +256515,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (34 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (32 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256730,7 +256709,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (33 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (23 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256842,7 +256821,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (31 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257154,7 +257133,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (86 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (25 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257392,7 +257371,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (40 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (27 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257498,7 +257477,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (31 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257649,8 +257628,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (28 ms) -58: [----------] 8 tests from ChainSep/Pdb2gmxTest (317 ms total) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) +58: [----------] 8 tests from ChainSep/Pdb2gmxTest (214 ms total) 58: 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -257794,7 +257773,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (22 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (18 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257936,7 +257915,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (61 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (18 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258078,7 +258057,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (42 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (20 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258220,8 +258199,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (28 ms) -58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (154 ms total) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (20 ms) +58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (78 ms total) 58: 58: [----------] 4 tests from Cyclic/Pdb2gmxTest 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -258478,7 +258457,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (328 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (211 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258565,7 +258544,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (58 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (52 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258745,7 +258724,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (282 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (280 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258832,13 +258811,13 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (214 ms) -58: [----------] 4 tests from Cyclic/Pdb2gmxTest (884 ms total) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (51 ms) +58: [----------] 4 tests from Cyclic/Pdb2gmxTest (596 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 39 tests from 6 test suites ran. (2176 ms total) +58: [==========] 39 tests from 6 test suites ran. (1829 ms total) 58: [ PASSED ] 39 tests. -58/96 Test #58: Pdb2gmx3Test ................................. Passed 2.38 sec +58/96 Test #58: Pdb2gmx3Test ................................. Passed 2.10 sec test 59 Start 59: CorrelationsTest @@ -258849,26 +258828,26 @@ 59: [----------] Global test environment set-up. 59: [----------] 10 tests from AutocorrTest 59: [ RUN ] AutocorrTest.EacNormal -59: [ OK ] AutocorrTest.EacNormal (41 ms) +59: [ OK ] AutocorrTest.EacNormal (44 ms) 59: [ RUN ] AutocorrTest.EacNoNormalize -59: [ OK ] AutocorrTest.EacNoNormalize (24 ms) +59: [ OK ] AutocorrTest.EacNoNormalize (29 ms) 59: [ RUN ] AutocorrTest.EacCos -59: [ OK ] AutocorrTest.EacCos (916 ms) +59: [ OK ] AutocorrTest.EacCos (60 ms) 59: [ RUN ] AutocorrTest.EacVector -59: [ OK ] AutocorrTest.EacVector (162 ms) +59: [ OK ] AutocorrTest.EacVector (88 ms) 59: [ RUN ] AutocorrTest.EacRcross 59: [ OK ] AutocorrTest.EacRcross (1 ms) 59: [ RUN ] AutocorrTest.EacP0 -59: [ OK ] AutocorrTest.EacP0 (187 ms) +59: [ OK ] AutocorrTest.EacP0 (84 ms) 59: [ RUN ] AutocorrTest.EacP1 -59: [ OK ] AutocorrTest.EacP1 (170 ms) +59: [ OK ] AutocorrTest.EacP1 (95 ms) 59: [ RUN ] AutocorrTest.EacP2 -59: [ OK ] AutocorrTest.EacP2 (262 ms) +59: [ OK ] AutocorrTest.EacP2 (178 ms) 59: [ RUN ] AutocorrTest.EacP3 -59: [ OK ] AutocorrTest.EacP3 (3 ms) +59: [ OK ] AutocorrTest.EacP3 (4 ms) 59: [ RUN ] AutocorrTest.EacP4 -59: [ OK ] AutocorrTest.EacP4 (110 ms) -59: [----------] 10 tests from AutocorrTest (1881 ms total) +59: [ OK ] AutocorrTest.EacP4 (88 ms) +59: [----------] 10 tests from AutocorrTest (676 ms total) 59: 59: [----------] 10 tests from ExpfitTest 59: [ RUN ] ExpfitTest.EffnEXP1 @@ -258876,13 +258855,13 @@ 59: [ RUN ] ExpfitTest.EffnEXP2 59: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 59: [ RUN ] ExpfitTest.EffnEXPEXP -59: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +59: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 59: [ RUN ] ExpfitTest.EffnEXP5 -59: [ OK ] ExpfitTest.EffnEXP5 (2 ms) +59: [ OK ] ExpfitTest.EffnEXP5 (3 ms) 59: [ RUN ] ExpfitTest.EffnEXP7 -59: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +59: [ OK ] ExpfitTest.EffnEXP7 (2 ms) 59: [ RUN ] ExpfitTest.EffnEXP9 -59: [ OK ] ExpfitTest.EffnEXP9 (10 ms) +59: [ OK ] ExpfitTest.EffnEXP9 (13 ms) 59: [ RUN ] ExpfitTest.EffnERF 59: [ OK ] ExpfitTest.EffnERF (1 ms) 59: [ RUN ] ExpfitTest.EffnERREST @@ -258890,8 +258869,8 @@ 59: [ RUN ] ExpfitTest.EffnVAC 59: [ OK ] ExpfitTest.EffnVAC (5 ms) 59: [ RUN ] ExpfitTest.EffnPRES -59: [ OK ] ExpfitTest.EffnPRES (8 ms) -59: [----------] 10 tests from ExpfitTest (33 ms total) +59: [ OK ] ExpfitTest.EffnPRES (7 ms) +59: [----------] 10 tests from ExpfitTest (39 ms total) 59: 59: [----------] 1 test from ManyAutocorrelationTest 59: [ RUN ] ManyAutocorrelationTest.Empty @@ -258899,9 +258878,9 @@ 59: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 21 tests from 3 test suites ran. (1920 ms total) +59: [==========] 21 tests from 3 test suites ran. (721 ms total) 59: [ PASSED ] 21 tests. -59/96 Test #59: CorrelationsTest ............................. Passed 2.27 sec +59/96 Test #59: CorrelationsTest ............................. Passed 0.95 sec test 60 Start 60: AnalysisDataUnitTests @@ -258936,7 +258915,7 @@ 60: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/0 (2 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 60: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -258955,7 +258934,7 @@ 60: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 60: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 60: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -60: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) +60: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 60: 60: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 60: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -259019,14 +258998,14 @@ 60: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 60: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 60: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -60: [----------] 6 tests from AverageModuleTest (3 ms total) +60: [----------] 6 tests from AverageModuleTest (2 ms total) 60: 60: [----------] 2 tests from FrameAverageModuleTest 60: [ RUN ] FrameAverageModuleTest.BasicTest 60: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 60: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 60: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 2 tests from FrameAverageModuleTest (1 ms total) +60: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 60: 60: [----------] 7 tests from AnalysisHistogramSettingsTest 60: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -259059,7 +259038,7 @@ 60: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 60: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) +60: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) 60: 60: [----------] 3 tests from BinAverageModuleTest 60: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -259068,7 +259047,7 @@ 60: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 60: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 60: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -60: [----------] 3 tests from BinAverageModuleTest (2 ms total) +60: [----------] 3 tests from BinAverageModuleTest (1 ms total) 60: 60: [----------] 4 tests from AbstractAverageHistogramTest 60: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -259079,7 +259058,7 @@ 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 60: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 60: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -60: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) +60: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) 60: 60: [----------] 3 tests from LifetimeModuleTest 60: [ RUN ] LifetimeModuleTest.BasicTest @@ -259091,7 +259070,7 @@ 60: [----------] 3 tests from LifetimeModuleTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 69 tests from 14 test suites ran. (27 ms total) +60: [==========] 69 tests from 14 test suites ran. (20 ms total) 60: [ PASSED ] 69 tests. 60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.25 sec test 61 @@ -259178,7 +259157,7 @@ 61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 61: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 61: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -61: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +61: [----------] 5 tests from TrajectoryFrameWriterTest (7 ms total) 61: 61: [----------] 5 tests from OutputAdapterContainer 61: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -259276,7 +259255,7 @@ 61: using another file format for your input. 61: 61: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -61: [----------] 5 tests from SetAtomsTest (5 ms total) +61: [----------] 5 tests from SetAtomsTest (8 ms total) 61: 61: [----------] 2 tests from SetBothTimeTest 61: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -259370,7 +259349,7 @@ 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (10 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -259409,7 +259388,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -259442,7 +259421,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259464,7 +259443,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259486,7 +259465,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -259509,7 +259488,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) +61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (13 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -259684,12 +259663,12 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) +61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 67 tests from 20 test suites ran. (47 ms total) +61: [==========] 67 tests from 20 test suites ran. (62 ms total) 61: [ PASSED ] 67 tests. -61/96 Test #61: CoordinateIOTests ............................ Passed 0.27 sec +61/96 Test #61: CoordinateIOTests ............................ Passed 0.29 sec test 62 Start 62: TrajectoryAnalysisUnitTests @@ -259844,7 +259823,7 @@ 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -62: [----------] 11 tests from AngleModuleTest (15 ms total) +62: [----------] 11 tests from AngleModuleTest (16 ms total) 62: 62: [----------] 5 tests from ClustsizeTest 62: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -259864,7 +259843,7 @@ 62: Total number of atoms in clusters = 24 62: cmid: 1, cmax: 6, max_size: 6 62: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) +62: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (2 ms) 62: [ RUN ] ClustsizeTest.MolDefaultCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259873,7 +259852,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (22 ms) +62: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (4 ms) 62: [ RUN ] ClustsizeTest.MolShortCutoff 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259882,7 +259861,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 1, cmax: 6, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (11 ms) +62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (4 ms) 62: [ RUN ] ClustsizeTest.MolCSize 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259891,8 +259870,8 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolCSize (11 ms) -62: [----------] 5 tests from ClustsizeTest (51 ms total) +62: 50%100%[ OK ] ClustsizeTest.MolCSize (3 ms) +62: [----------] 5 tests from ClustsizeTest (19 ms total) 62: 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -259911,7 +259890,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) +62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 62: Reading frames from gro file 'Test system', 8 atoms. 62: Reading frame 0 time 0.000 @@ -259927,7 +259906,7 @@ 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 62: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) +62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 62: 62: [----------] 4 tests from ConvertTrjModuleTest 62: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -259935,13 +259914,13 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (10 ms) +62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) 62: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (16 ms) +62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259956,7 +259935,7 @@ 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -62: [----------] 4 tests from ConvertTrjModuleTest (30 ms total) +62: [----------] 4 tests from ConvertTrjModuleTest (16 ms total) 62: 62: [----------] 6 tests from DistanceModuleTest 62: [ RUN ] DistanceModuleTest.ComputesDistances @@ -259975,7 +259954,7 @@ 62: Number of samples: 5 62: Average distance: 1.43246 nm 62: Standard deviation: 0.96700 nm -62: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) +62: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 62: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 62: Analyzed topology coordinates 62: @@ -260047,7 +260026,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (5 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 62: Analyzed topology coordinates 62: @@ -260064,8 +260043,8 @@ 62: Number of samples: 10 62: Average distance: 1.82913 nm 62: Standard deviation: 0.78478 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (6 ms) -62: [----------] 6 tests from DistanceModuleTest (25 ms total) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +62: [----------] 6 tests from DistanceModuleTest (20 ms total) 62: 62: [----------] 2 tests from ExtractClusterModuleTest 62: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -260073,13 +260052,13 @@ 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 -62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (13 ms) +62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (3 ms) 62: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 -62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -62: [----------] 2 tests from ExtractClusterModuleTest (15 ms total) +62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (3 ms) +62: [----------] 2 tests from ExtractClusterModuleTest (6 ms total) 62: 62: [----------] 2 tests from FreeVolumeModuleTest 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -260148,7 +260127,7 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 62: Fractional free volume 0.194 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (48 ms) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (50 ms) 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -260205,8 +260184,8 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 62: Fractional free volume 0.200 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (51 ms) -62: [----------] 2 tests from FreeVolumeModuleTest (100 ms total) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (50 ms) +62: [----------] 2 tests from FreeVolumeModuleTest (101 ms total) 62: 62: [----------] 13 tests from MsdModuleTest 62: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -260250,7 +260229,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) +62: [ OK ] MsdModuleTest.oneDimensionalDiffusion (2 ms) 62: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 62: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 62: Analyzed 10 frames, last time 9.000 @@ -260304,7 +260283,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 1740196827 +62: Setting the LD random seed to -1547846273 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260333,7 +260312,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.multipleGroupsWork (17 ms) +62: [ OK ] MsdModuleTest.multipleGroupsWork (19 ms) 62: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -260373,7 +260352,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 62: Analyzed 21 frames, last time 2.000 -62: Setting the LD random seed to -277676117 +62: Setting the LD random seed to -545280561 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260402,7 +260381,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (20 ms) +62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (19 ms) 62: [ RUN ] MsdModuleTest.trestartLessThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -260438,7 +260417,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -539234373 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -5900134 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260467,7 +260446,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartLessThanDt (86 ms) +62: [ OK ] MsdModuleTest.trestartLessThanDt (16 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.mdp]: @@ -260505,7 +260484,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -101023787 +62: Setting the LD random seed to -543949121 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260534,7 +260513,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDt (18 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDt (19 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -260570,7 +260549,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -5285889 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1230607361 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260599,7 +260578,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (12 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (14 ms) 62: [ RUN ] MsdModuleTest.molTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -260637,7 +260616,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -76421 +62: Setting the LD random seed to -16842787 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260666,7 +260645,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.molTest (14 ms) +62: [ OK ] MsdModuleTest.molTest (18 ms) 62: [ RUN ] MsdModuleTest.beginFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -260706,7 +260685,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -1140924483 +62: Setting the LD random seed to -539011090 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260735,7 +260714,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.beginFit (16 ms) +62: [ OK ] MsdModuleTest.beginFit (19 ms) 62: [ RUN ] MsdModuleTest.endFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -260775,7 +260754,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -86048897 +62: Setting the LD random seed to -277872782 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260804,7 +260783,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.endFit (19 ms) +62: [ OK ] MsdModuleTest.endFit (17 ms) 62: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -260847,7 +260826,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -1126573141 +62: Setting the LD random seed to 1021279711 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260876,8 +260855,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (19 ms) -62: [----------] 13 tests from MsdModuleTest (234 ms total) +62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (15 ms) +62: [----------] 13 tests from MsdModuleTest (169 ms total) 62: 62: [----------] 9 tests from PairDistanceModuleTest 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -260892,7 +260871,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) +62: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 62: Analyzed topology coordinates 62: @@ -260905,7 +260884,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260931,7 +260910,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (12 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260944,7 +260923,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (3 ms) +62: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (10 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260957,7 +260936,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) +62: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (8 ms) 62: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 62: Analyzed topology coordinates 62: @@ -260970,7 +260949,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (2 ms) +62: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 62: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 62: Analyzed topology coordinates 62: @@ -260983,7 +260962,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) +62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 62: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 62: Analyzed topology coordinates 62: @@ -260997,7 +260976,7 @@ 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -62: [----------] 9 tests from PairDistanceModuleTest (18 ms total) +62: [----------] 9 tests from PairDistanceModuleTest (39 ms total) 62: 62: [----------] 5 tests from RdfModuleTest 62: [ RUN ] RdfModuleTest.BasicTest @@ -261012,7 +260991,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.BasicTest (13 ms) +62: [ OK ] RdfModuleTest.BasicTest (11 ms) 62: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 62: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 @@ -261030,7 +261009,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (14 ms) +62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) 62: [ RUN ] RdfModuleTest.CalculatesSurf 62: Analyzed topology coordinates 62: @@ -261043,7 +261022,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesSurf (7 ms) +62: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) 62: [ RUN ] RdfModuleTest.CalculatesXY 62: Analyzed topology coordinates 62: @@ -261057,7 +261036,7 @@ 62: using another file format for your input. 62: 62: [ OK ] RdfModuleTest.CalculatesXY (13 ms) -62: [----------] 5 tests from RdfModuleTest (59 ms total) +62: [----------] 5 tests from RdfModuleTest (53 ms total) 62: 62: [----------] 5 tests from SasaModuleTest 62: [ RUN ] SasaModuleTest.BasicTest @@ -261103,7 +261082,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.BasicTest (8 ms) +62: [ OK ] SasaModuleTest.BasicTest (6 ms) 62: [ RUN ] SasaModuleTest.HandlesSelectedResidues 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261191,7 +261170,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (4 ms) +62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261235,7 +261214,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (115 ms) +62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -261279,8 +261258,8 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (9 ms) -62: [----------] 5 tests from SasaModuleTest (142 ms total) +62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) +62: [----------] 5 tests from SasaModuleTest (23 ms total) 62: 62: [----------] 8 tests from SelectModuleTest 62: [ RUN ] SelectModuleTest.BasicTest @@ -261297,7 +261276,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.BasicTest (4 ms) +62: [ OK ] SelectModuleTest.BasicTest (3 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261312,7 +261291,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261327,7 +261306,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (3 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 62: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261357,7 +261336,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) +62: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) 62: [ RUN ] SelectModuleTest.NormalizesSizes 62: Analyzed topology coordinates 62: @@ -261397,7 +261376,7 @@ 62: using another file format for your input. 62: 62: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -62: [----------] 8 tests from SelectModuleTest (21 ms total) +62: [----------] 8 tests from SelectModuleTest (15 ms total) 62: 62: [----------] 10 tests from SurfaceAreaTest 62: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -261417,10 +261396,10 @@ 62: [ RUN ] SurfaceAreaTest.Computes100Points 62: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) +62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) -62: [----------] 10 tests from SurfaceAreaTest (9 ms total) +62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) +62: [----------] 10 tests from SurfaceAreaTest (6 ms total) 62: 62: [----------] 4 tests from TopologyInformation 62: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -261482,7 +261461,7 @@ 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -143460424 +62: Setting the LD random seed to -684790145 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -261496,8 +261475,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (288 ms) -62: [----------] 4 tests from TopologyInformation (291 ms total) +62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (243 ms) +62: [----------] 4 tests from TopologyInformation (245 ms total) 62: 62: [----------] 4 tests from TrajectoryModuleTest 62: [ RUN ] TrajectoryModuleTest.BasicTest @@ -261514,7 +261493,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) +62: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 62: [ RUN ] TrajectoryModuleTest.PlotsXOnly 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261544,7 +261523,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) +62: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 62: [ RUN ] TrajectoryModuleTest.HandlesNoForces 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -261560,7 +261539,7 @@ 62: using another file format for your input. 62: 62: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) -62: [----------] 4 tests from TrajectoryModuleTest (7 ms total) +62: [----------] 4 tests from TrajectoryModuleTest (5 ms total) 62: 62: [----------] 5 tests from UnionFinderTest 62: [ RUN ] UnionFinderTest.WorksEmpty @@ -261613,7 +261592,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (48 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261646,7 +261625,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (66 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/1 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/2 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261679,7 +261658,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261712,7 +261691,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (27 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261745,7 +261724,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (27 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/4 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/5 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261778,7 +261757,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261811,7 +261790,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/6 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/7 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261844,7 +261823,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261877,7 +261856,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (26 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261910,7 +261889,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261943,7 +261922,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (23 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262042,7 +262021,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/13 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/14 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262075,7 +262054,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/14 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/15 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262108,7 +262087,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262141,7 +262120,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (29 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262174,7 +262153,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262240,7 +262219,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262273,7 +262252,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262306,7 +262285,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262372,7 +262351,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/23 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/24 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262405,7 +262384,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262504,7 +262483,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/27 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/28 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262537,7 +262516,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/28 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/29 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262570,7 +262549,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262603,7 +262582,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/30 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/31 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262636,7 +262615,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262669,7 +262648,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/32 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/33 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262702,7 +262681,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/33 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/34 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262768,7 +262747,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/35 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/36 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262900,7 +262879,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/39 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/40 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262933,7 +262912,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (85 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/40 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/41 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262966,7 +262945,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/41 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/42 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262999,7 +262978,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (42 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263032,7 +263011,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263065,7 +263044,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (159 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263098,7 +263077,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (30 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263131,7 +263110,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (29 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263164,7 +263143,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/47 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/48 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263197,7 +263176,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (59 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/48 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/49 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263230,7 +263209,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (15 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/49 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/50 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263263,7 +263242,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (98 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/50 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/51 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263296,7 +263275,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (27 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/51 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/52 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263329,7 +263308,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (22 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/52 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/53 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263395,7 +263374,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (17 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/54 (457 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/55 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263527,7 +263506,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/58 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/59 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263758,7 +263737,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (79 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263791,7 +263770,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263824,7 +263803,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/67 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/68 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263857,7 +263836,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263890,7 +263869,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263923,7 +263902,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263956,7 +263935,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/71 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/72 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263989,7 +263968,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (167 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (63 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264022,7 +264001,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264055,7 +264034,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264088,7 +264067,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264121,7 +264100,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264154,7 +264133,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264187,7 +264166,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (25 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264220,7 +264199,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264253,7 +264232,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/80 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/81 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264286,7 +264265,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (17 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264319,7 +264298,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264352,7 +264331,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264418,7 +264397,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264451,7 +264430,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264484,7 +264463,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264517,7 +264496,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (135 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264550,7 +264529,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264583,7 +264562,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264682,7 +264661,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264715,7 +264694,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/94 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/95 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264748,7 +264727,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264781,7 +264760,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264814,7 +264793,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/97 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/98 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264847,7 +264826,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264979,7 +264958,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265078,7 +265057,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/105 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/106 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265177,7 +265156,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265210,7 +265189,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (217 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/109 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/110 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265243,7 +265222,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265276,7 +265255,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/111 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/112 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265309,7 +265288,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265342,7 +265321,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (16 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265375,7 +265354,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (282 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/114 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/115 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265408,7 +265387,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (312 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/115 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/116 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265441,7 +265420,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/116 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/117 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265474,7 +265453,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265507,7 +265486,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (299 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265540,7 +265519,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (20 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/119 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/120 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265573,7 +265552,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (18 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (14 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265606,7 +265585,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265639,7 +265618,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265672,7 +265651,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265705,7 +265684,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265771,7 +265750,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265804,7 +265783,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265837,7 +265816,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265870,7 +265849,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/129 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/130 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265903,7 +265882,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/130 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/131 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265936,7 +265915,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265969,7 +265948,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/132 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/133 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266002,7 +265981,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266035,7 +266014,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266134,7 +266113,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (409 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266332,7 +266311,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266365,7 +266344,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266398,7 +266377,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (102 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266464,7 +266443,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266530,7 +266509,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266563,7 +266542,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266596,7 +266575,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266629,7 +266608,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266662,7 +266641,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266695,7 +266674,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266728,7 +266707,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266794,7 +266773,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (148 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266860,7 +266839,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266959,7 +266938,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266992,7 +266971,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267025,7 +267004,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267058,7 +267037,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267091,7 +267070,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267124,7 +267103,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267157,7 +267136,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (59 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267190,7 +267169,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267223,7 +267202,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267256,7 +267235,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267289,7 +267268,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (270 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267322,7 +267301,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267355,7 +267334,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267388,7 +267367,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (336 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267421,7 +267400,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267454,7 +267433,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267487,7 +267466,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (13 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267520,7 +267499,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267586,7 +267565,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267619,7 +267598,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267718,7 +267697,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267751,7 +267730,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267817,7 +267796,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (10 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/188 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/189 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267850,7 +267829,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (14 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/189 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/190 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267917,7 +267896,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (10 ms) -62: [----------] 192 tests from MoleculeTests/DsspModuleTest (5789 ms total) +62: [----------] 192 tests from MoleculeTests/DsspModuleTest (3082 ms total) 62: 62: [----------] 3 tests from GyrateTests/GyrateModuleTest 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -267925,20 +267904,20 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (5 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (6 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (5 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (12 ms) -62: [----------] 3 tests from GyrateTests/GyrateModuleTest (22 ms total) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) +62: [----------] 3 tests from GyrateTests/GyrateModuleTest (16 ms total) 62: 62: [----------] 96 tests from HBondTests/HbondModuleTest 62: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -267958,7 +267937,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/0 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267976,7 +267955,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/1 (16 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/1 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267994,7 +267973,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/2 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/2 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/3 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268012,7 +267991,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/3 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/3 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/4 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268030,7 +268009,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/4 (11 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/4 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/5 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268048,7 +268027,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/5 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/5 (11 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/6 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268066,7 +268045,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/6 (12 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/6 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/7 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268084,7 +268063,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/7 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/7 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/8 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268138,7 +268117,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/10 (21 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/10 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/11 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268156,7 +268135,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/11 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/11 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/12 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268174,7 +268153,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/12 (11 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/12 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/13 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268192,7 +268171,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/13 (8 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/13 (11 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/14 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268210,7 +268189,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/14 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/15 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268228,7 +268207,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/15 (9 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/15 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/16 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268246,7 +268225,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/16 (15 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/16 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/17 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268264,7 +268243,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/17 (14 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/17 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/18 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268282,7 +268261,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/18 (13 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/18 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/19 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268318,7 +268297,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/20 (10 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/20 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/21 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268336,7 +268315,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/21 (11 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/21 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/22 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268354,7 +268333,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/22 (21 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/22 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/23 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268372,7 +268351,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/23 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/23 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/24 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268390,7 +268369,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/24 (11 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/25 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268426,7 +268405,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/26 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/27 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268462,7 +268441,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/28 (68 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/28 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/29 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268498,7 +268477,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/30 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/30 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/31 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268516,7 +268495,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/31 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/31 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/32 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268535,7 +268514,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/32 (69 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/32 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/33 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268554,7 +268533,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/33 (45 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/33 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/34 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268573,7 +268552,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/34 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/34 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/35 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268592,7 +268571,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/35 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/35 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/36 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268611,7 +268590,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/36 (62 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/36 (43 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/37 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268630,7 +268609,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/37 (216 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/37 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/38 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268649,7 +268628,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/38 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/38 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/39 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268668,7 +268647,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/39 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/39 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/40 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268687,7 +268666,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/40 (59 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/40 (51 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/41 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268706,7 +268685,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/41 (58 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/41 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/42 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268725,7 +268704,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/42 (50 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/42 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/43 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268744,7 +268723,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/43 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/43 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/44 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268763,7 +268742,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/44 (45 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/44 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/45 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268782,7 +268761,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/45 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/45 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/46 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268801,7 +268780,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/46 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/46 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/47 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268820,7 +268799,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/47 (82 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/47 (62 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/48 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268840,7 +268819,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/48 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/48 (44 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/49 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268860,7 +268839,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/49 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/49 (44 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/50 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268880,7 +268859,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/50 (168 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/50 (46 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/51 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268900,7 +268879,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/51 (49 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/51 (45 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/52 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268920,7 +268899,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/52 (47 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/52 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/53 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268940,7 +268919,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/53 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/53 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/54 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268960,7 +268939,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/54 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/54 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/55 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268980,7 +268959,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/55 (34 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/55 (47 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/56 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269000,7 +268979,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/56 (174 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/56 (50 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/57 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269020,7 +268999,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/57 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/57 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/58 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269040,7 +269019,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/58 (72 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/58 (43 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/59 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269080,7 +269059,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/60 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/60 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/61 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269100,7 +269079,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/61 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/61 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/62 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269120,7 +269099,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/62 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/62 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/63 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269140,7 +269119,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/63 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/63 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/64 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269158,7 +269137,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/64 (184 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/64 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/65 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269176,7 +269155,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/65 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/65 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/66 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269194,7 +269173,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/66 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/66 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/67 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269212,7 +269191,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/67 (72 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/67 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/68 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269230,7 +269209,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/68 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/68 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/69 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269248,7 +269227,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/69 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/69 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/70 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269266,7 +269245,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/70 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/70 (94 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/71 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269284,7 +269263,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/71 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/71 (44 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/72 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269302,7 +269281,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/72 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/72 (48 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/73 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269320,7 +269299,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/73 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/73 (51 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/74 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269338,7 +269317,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/74 (44 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/74 (49 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/75 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269356,7 +269335,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/75 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/75 (50 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/76 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269374,7 +269353,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/76 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/76 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/77 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269392,7 +269371,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/77 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/77 (63 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/78 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269410,7 +269389,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/78 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/78 (67 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/79 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269428,7 +269407,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/79 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/79 (49 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/80 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269482,7 +269461,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/82 (40 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/82 (35 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/83 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269500,7 +269479,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/83 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/83 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/84 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269518,7 +269497,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/84 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/84 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/85 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269536,7 +269515,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/85 (50 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/85 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/86 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269554,7 +269533,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/86 (51 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/86 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/87 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269572,7 +269551,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/87 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/87 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/88 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269590,7 +269569,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/88 (42 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/88 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/89 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269608,7 +269587,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/89 (39 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/89 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/90 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269626,7 +269605,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/90 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/90 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/91 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269644,7 +269623,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/91 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/91 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/92 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269662,7 +269641,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/92 (176 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/92 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/93 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269680,7 +269659,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/93 (41 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/93 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/94 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269698,7 +269677,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/94 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/94 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/95 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269716,8 +269695,8 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/95 (207 ms) -62: [----------] 96 tests from HBondTests/HbondModuleTest (4420 ms total) +62: [ OK ] HBondTests/HbondModuleTest.Works/95 (40 ms) +62: [----------] 96 tests from HBondTests/HbondModuleTest (3387 ms total) 62: 62: [----------] 4 tests from MoleculeTests/ScatteringModule 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -269775,7 +269754,7 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (195 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (293 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269799,7 +269778,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (13 ms) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (139 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269831,13 +269810,13 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (44 ms) -62: [----------] 4 tests from MoleculeTests/ScatteringModule (262 ms total) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (43 ms) +62: [----------] 4 tests from MoleculeTests/ScatteringModule (484 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 393 tests from 21 test suites ran. (11527 ms total) +62: [==========] 393 tests from 21 test suites ran. (7714 ms total) 62: [ PASSED ] 393 tests. -62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 11.75 sec +62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 7.97 sec test 63 Start 63: EnergyAnalysisUnitTests @@ -269862,8 +269841,8 @@ 63: 63: 63: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -63: [ OK ] DhdlTest.ExtractDhdl (5 ms) -63: [----------] 1 test from DhdlTest (5 ms total) +63: [ OK ] DhdlTest.ExtractDhdl (7 ms) +63: [----------] 1 test from DhdlTest (7 ms total) 63: 63: [----------] 1 test from OriresTest 63: [ RUN ] OriresTest.ExtractOrires @@ -269874,8 +269853,8 @@ 63: End your selection with 0 63: Selecting all 7 orientation restraints 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -63: [ OK ] OriresTest.ExtractOrires (8 ms) -63: [----------] 1 test from OriresTest (8 ms total) +63: [ OK ] OriresTest.ExtractOrires (290 ms) +63: [----------] 1 test from OriresTest (291 ms total) 63: 63: [----------] 5 tests from EnergyTest 63: [ RUN ] EnergyTest.ExtractEnergy @@ -269935,7 +269914,7 @@ 63: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 63: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 63: Pres. DC -268.49 3 8.52175 13.2804 (bar) -63: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +63: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 63: [ RUN ] EnergyTest.ExtractEnergyMixed 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: @@ -270021,7 +270000,7 @@ 63: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -63: [----------] 5 tests from EnergyTest (9 ms total) +63: [----------] 5 tests from EnergyTest (8 ms total) 63: 63: [----------] 3 tests from ViscosityTest 63: [ RUN ] ViscosityTest.EinsteinViscosity @@ -270047,7 +270026,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosity (77 ms) +63: [ OK ] ViscosityTest.EinsteinViscosity (280 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270071,7 +270050,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (96 ms) +63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (445 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -270095,13 +270074,13 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (78 ms) -63: [----------] 3 tests from ViscosityTest (252 ms total) +63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (240 ms) +63: [----------] 3 tests from ViscosityTest (966 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (276 ms total) +63: [==========] 12 tests from 5 test suites ran. (1273 ms total) 63: [ PASSED ] 12 tests. -63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.50 sec +63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 1.53 sec test 64 Start 64: ToolUnitTests @@ -270141,7 +270120,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to 2130411426 +64: Setting the LD random seed to -111153409 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -270171,7 +270150,7 @@ 64: comm-mode = Linear 64: nstcomm = 100 64: bd-fric = 0 -64: ld-seed = 2130411426 +64: ld-seed = -111153409 64: emtol = 10 64: emstep = 0.01 64: niter = 20 @@ -273076,12 +273055,12 @@ 64: Compressed X: 156 (total 156 atoms) 64: Or. Res. Fit: 156 (total 156 atoms) 64: QMMM : 156 (total 156 atoms) -64: [ OK ] DumpTest.WorksWithTpr (9 ms) +64: [ OK ] DumpTest.WorksWithTpr (27 ms) 64: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -64: [----------] 2 tests from DumpTest (9 ms total) +64: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) +64: [----------] 2 tests from DumpTest (28 ms total) 64: 64: [----------] 3 tests from HelpwritingTest 64: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -273269,7 +273248,7 @@ 64: 64: > 64: [ OK ] GmxMakeNdx.Splitat (0 ms) -64: [----------] 7 tests from GmxMakeNdx (5 ms total) +64: [----------] 7 tests from GmxMakeNdx (7 ms total) 64: 64: [----------] 4 tests from ReportMethodsTest 64: @@ -273302,7 +273281,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -134348807 +64: Setting the LD random seed to -1363542085 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273322,7 +273301,7 @@ 64: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 64: [ RUN ] ReportMethodsTest.WritesCorrectInformation 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) +64: [ OK ] ReportMethodsTest.WritesCorrectInformation (71 ms) 64: [ RUN ] ReportMethodsTest.ToolEndToEndTest 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: section: Methods @@ -273336,7 +273315,7 @@ 64: with a cut-off of 1 nm. 64: A single cut-off of 1.1 nm was used for Van der Waals interactions. 64: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -64: [----------] 4 tests from ReportMethodsTest (1 ms total) +64: [----------] 4 tests from ReportMethodsTest (72 ms total) 64: 64: [----------] 4 tests from ConvertTprTest 64: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -273375,7 +273354,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -1207977348 +64: Setting the LD random seed to 1868808062 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273425,7 +273404,7 @@ 64: Run end step 200000 64: Run end time 200 ps 64: -64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (285 ms) +64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (831 ms) 64: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -273460,7 +273439,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -203562673 +64: Setting the LD random seed to -67662963 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273492,7 +273471,7 @@ 64: Run end step 100000 64: Run end time 100 ps 64: -64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (248 ms) +64: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (333 ms) 64: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -273528,7 +273507,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Setting nsteps to 102 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to 1979424766 +64: Setting the LD random seed to 2138827259 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273559,7 +273538,7 @@ 64: Run end step 102 64: Run end time 0.102 ps 64: -64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (260 ms) +64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (249 ms) 64: [ RUN ] ConvertTprTest.generateVelocitiesTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -273594,7 +273573,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -30491721 +64: Setting the LD random seed to -8389901 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273608,8 +273587,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprTest.generateVelocitiesTest (278 ms) -64: [----------] 4 tests from ConvertTprTest (1073 ms total) +64: [ OK ] ConvertTprTest.generateVelocitiesTest (238 ms) +64: [----------] 4 tests from ConvertTprTest (1654 ms total) 64: 64: [----------] 1 test from ConvertTprNoVelocityTest 64: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -273647,7 +273626,7 @@ 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -101253255 +64: Setting the LD random seed to -8454403 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273659,8 +273638,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (302 ms) -64: [----------] 1 test from ConvertTprNoVelocityTest (302 ms total) +64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (235 ms) +64: [----------] 1 test from ConvertTprNoVelocityTest (235 ms total) 64: 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -273677,7 +273656,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (2 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273693,7 +273672,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (2 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273707,7 +273686,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273724,7 +273703,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273769,7 +273748,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273799,7 +273778,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273816,7 +273795,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (1 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273833,7 +273812,7 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (1 ms) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (0 ms) 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 64: Will write trr: Trajectory in portable xdr format 64: Group 0 ( System) has 6 elements @@ -273847,8 +273826,8 @@ 64: Note that major changes are planned in future for trjconv, to improve usability and utility. 64: Select group for output 64: Selected 2: 'SecondWaterMolecule' -64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (16 ms total) +64: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (3 ms) +64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (18 ms total) 64: 64: [----------] 30 tests from Works/TrjconvDumpTest 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -273860,7 +273839,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -273892,7 +273871,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 (2 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -273940,7 +273919,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (2 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -273997,7 +273976,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (5 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274008,7 +273987,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (2 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274019,7 +273998,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -274033,7 +274012,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -274047,7 +274026,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -274062,7 +274041,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -274092,7 +274071,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (1 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274105,7 +274084,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274118,7 +274097,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274132,7 +274111,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274146,7 +274125,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (4 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 (2 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -274170,7 +274149,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -274180,7 +274159,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 (1 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274191,7 +274170,7 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (2 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) 64: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 64: Will write trr: Trajectory in portable xdr format 64: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -274213,13 +274192,13 @@ 64: 64: 64: Note that major changes are planned in future for trjconv, to improve usability and utility. -64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) +64: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (1 ms) 64: [----------] 30 tests from Works/TrjconvDumpTest (39 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 63 tests from 8 test suites ran. (2307 ms total) +64: [==========] 63 tests from 8 test suites ran. (2899 ms total) 64: [ PASSED ] 63 tests. -64/96 Test #64: ToolUnitTests ................................ Passed 2.52 sec +64/96 Test #64: ToolUnitTests ................................ Passed 3.12 sec test 65 Start 65: ToolWithLeaksUnitTests @@ -274280,7 +274259,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -65: Setting the LD random seed to 1723820279 +65: Setting the LD random seed to -1073744898 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274295,8 +274274,8 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprTest.selectIndexTest (347 ms) -65: [----------] 1 test from ConvertTprTest (347 ms total) +65: [ OK ] ConvertTprTest.selectIndexTest (245 ms) +65: [----------] 1 test from ConvertTprTest (245 ms total) 65: 65: [----------] 1 test from ConvertTprNoVelocityTest 65: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -274353,7 +274332,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -65: Setting the LD random seed to -34078793 +65: Setting the LD random seed to -144197130 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -274366,13 +274345,13 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (328 ms) -65: [----------] 1 test from ConvertTprNoVelocityTest (328 ms total) +65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (230 ms) +65: [----------] 1 test from ConvertTprNoVelocityTest (230 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 2 test suites ran. (675 ms total) +65: [==========] 2 tests from 2 test suites ran. (476 ms total) 65: [ PASSED ] 2 tests. -65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.95 sec +65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.71 sec test 66 Start 66: FileIOTests @@ -274399,10 +274378,10 @@ 66: 66: [----------] 2 tests from FileMD5Test 66: [ RUN ] FileMD5Test.CanComputeMD5 -66: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +66: [ OK ] FileMD5Test.CanComputeMD5 (2 ms) 66: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 66: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -66: [----------] 2 tests from FileMD5Test (1 ms total) +66: [----------] 2 tests from FileMD5Test (2 ms total) 66: 66: [----------] 4 tests from FileTypeTest 66: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -274419,9 +274398,9 @@ 66: [ RUN ] ColorMapTest.CanReadFromFile 66: [ OK ] ColorMapTest.CanReadFromFile (0 ms) 66: [ RUN ] ColorMapTest.CanWriteToFile -66: [ OK ] ColorMapTest.CanWriteToFile (0 ms) +66: [ OK ] ColorMapTest.CanWriteToFile (1 ms) 66: [ RUN ] ColorMapTest.RoundTrip -66: [ OK ] ColorMapTest.RoundTrip (1 ms) +66: [ OK ] ColorMapTest.RoundTrip (0 ms) 66: [ RUN ] ColorMapTest.SearchWorks 66: [ OK ] ColorMapTest.SearchWorks (0 ms) 66: [----------] 4 tests from ColorMapTest (1 ms total) @@ -274457,7 +274436,7 @@ 66: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 66: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 66: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -66: [----------] 4 tests from MrcDensityMap (1 ms total) +66: [----------] 4 tests from MrcDensityMap (0 ms total) 66: 66: [----------] 8 tests from MrcDensityMapHeaderTest 66: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -274565,12 +274544,12 @@ 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 -66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (6 ms) +66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 66: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 66: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (7 ms total) +66: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 66: 66: [----------] 360 tests from FileTypeMatch/FileTypeTest 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -275293,23 +275272,23 @@ 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 66: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 66: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -66: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) +66: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) 66: 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 -66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (1 ms) +66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 66: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 66: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) +66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 421 tests from 17 test suites ran. (20 ms total) +66: [==========] 421 tests from 17 test suites ran. (12 ms total) 66: [ PASSED ] 421 tests. -66/96 Test #66: FileIOTests .................................. Passed 0.23 sec +66/96 Test #66: FileIOTests .................................. Passed 0.28 sec test 67 Start 67: SelectionUnitTests @@ -275392,15 +275371,15 @@ 67: 67: [----------] 15 tests from NeighborhoodSearchTest 67: [ RUN ] NeighborhoodSearchTest.SimpleSearch -67: [ OK ] NeighborhoodSearchTest.SimpleSearch (11 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (11 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchBox 67: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (8 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 67: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox @@ -275408,7 +275387,7 @@ 67: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 67: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (26 ms) +67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (24 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 67: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -275421,7 +275400,7 @@ 67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 67: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -67: [----------] 15 tests from NeighborhoodSearchTest (69 ms total) +67: [----------] 15 tests from NeighborhoodSearchTest (60 ms total) 67: 67: [----------] 13 tests from PositionCalculationTest 67: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -275450,7 +275429,7 @@ 67: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 67: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -67: [----------] 13 tests from PositionCalculationTest (1 ms total) +67: [----------] 13 tests from PositionCalculationTest (3 ms total) 67: 67: [----------] 33 tests from SelectionCollectionTest 67: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -275519,7 +275498,7 @@ 67: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 67: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 67: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -67: [----------] 33 tests from SelectionCollectionTest (7 ms total) +67: [----------] 33 tests from SelectionCollectionTest (11 ms total) 67: 67: [----------] 14 tests from SelectionCollectionInteractiveTest 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -275550,7 +275529,7 @@ 67: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 67: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -67: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +67: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 67: 67: [----------] 70 tests from SelectionCollectionDataTest 67: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -275602,11 +275581,11 @@ 67: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 67: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) +67: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 67: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 67: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology @@ -275693,7 +275672,7 @@ 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) -67: [----------] 70 tests from SelectionCollectionDataTest (35 ms total) +67: [----------] 70 tests from SelectionCollectionDataTest (40 ms total) 67: 67: [----------] 17 tests from SelectionOptionTest 67: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -275730,7 +275709,7 @@ 67: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -67: [----------] 17 tests from SelectionOptionTest (3 ms total) +67: [----------] 17 tests from SelectionOptionTest (4 ms total) 67: 67: [----------] 9 tests from SelectionFileOptionTest 67: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -275751,12 +275730,12 @@ 67: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 67: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 67: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -67: [----------] 9 tests from SelectionFileOptionTest (1 ms total) +67: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 201 tests from 11 test suites ran. (127 ms total) +67: [==========] 201 tests from 11 test suites ran. (131 ms total) 67: [ PASSED ] 201 tests. -67/96 Test #67: SelectionUnitTests ........................... Passed 0.35 sec +67/96 Test #67: SelectionUnitTests ........................... Passed 0.39 sec test 68 Start 68: MdrunOutputTests @@ -275767,8 +275746,8 @@ 68: [----------] Global test environment set-up. 68: [----------] 1 test from MdrunTest 68: [ RUN ] MdrunTest.WritesHelp -68: [ OK ] MdrunTest.WritesHelp (21 ms) -68: [----------] 1 test from MdrunTest (21 ms total) +68: [ OK ] MdrunTest.WritesHelp (92 ms) +68: [----------] 1 test from MdrunTest (92 ms total) 68: 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -275801,7 +275780,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 2038421109 +68: Setting the LD random seed to -436240417 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275824,9 +275803,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.963 0.481 200.0 +68: Time: 0.023 0.012 198.5 68: (ns/day) (hour/ns) -68: Performance: 0.359 66.873 +68: Performance: 14.855 1.616 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275841,7 +275820,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (525 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (19 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275872,7 +275851,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -18949633 +68: Setting the LD random seed to -13632539 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275895,9 +275874,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.324 0.162 199.9 +68: Time: 0.021 0.011 199.1 68: (ns/day) (hour/ns) -68: Performance: 1.068 22.477 +68: Performance: 16.008 1.499 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275912,7 +275891,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (166 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (17 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275943,7 +275922,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -984633539 +68: Setting the LD random seed to 1869375995 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275966,9 +275945,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.168 0.084 199.8 +68: Time: 0.018 0.009 199.2 68: (ns/day) (hour/ns) -68: Performance: 2.055 11.679 +68: Performance: 18.964 1.266 68: Reading frame 0 time 0.000 68: # Atoms 3 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275983,8 +275962,8 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (100 ms) -68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (792 ms total) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (13 ms) +68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (51 ms total) 68: 68: [----------] 2 tests from Argon12/OutputFiles 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -276038,10 +276017,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.320 0.160 199.9 +68: Time: 0.017 0.008 199.1 68: (ns/day) (hour/ns) -68: Performance: 9.163 2.619 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (169 ms) +68: Performance: 174.937 0.137 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (14 ms) 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -276093,11 +276072,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.143 0.071 199.8 +68: Time: 0.018 0.009 199.1 68: (ns/day) (hour/ns) -68: Performance: 20.561 1.167 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (81 ms) -68: [----------] 2 tests from Argon12/OutputFiles (251 ms total) +68: Performance: 158.778 0.151 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (14 ms) +68: [----------] 2 tests from Argon12/OutputFiles (28 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/Trajectories 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -276124,7 +276103,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -1677742337 +68: Setting the LD random seed to -34480201 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276147,10 +276126,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.023 0.012 198.3 +68: Time: 0.024 0.012 198.8 68: (ns/day) (hour/ns) -68: Performance: 52.469 0.457 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (21 ms) +68: Performance: 50.993 0.471 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (19 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276175,7 +276154,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to 1073719102 +68: Setting the LD random seed to -285232678 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276198,10 +276177,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.083 0.042 199.6 +68: Time: 0.017 0.008 198.7 68: (ns/day) (hour/ns) -68: Performance: 14.554 1.649 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (53 ms) +68: Performance: 71.433 0.336 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (15 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276226,7 +276205,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to 777715175 +68: Setting the LD random seed to 1459093503 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276249,11 +276228,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.021 0.011 198.3 +68: Time: 0.020 0.010 198.9 68: (ns/day) (hour/ns) -68: Performance: 57.497 0.417 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (26 ms) -68: [----------] 3 tests from MdrunCanWrite/Trajectories (101 ms total) +68: Performance: 61.373 0.391 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (16 ms) +68: [----------] 3 tests from MdrunCanWrite/Trajectories (52 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -276280,7 +276259,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -2130177 +68: Setting the LD random seed to -738202629 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276303,10 +276282,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.071 0.036 199.5 +68: Time: 0.015 0.007 198.6 68: (ns/day) (hour/ns) -68: Performance: 7.301 3.287 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (57 ms) +68: Performance: 35.108 0.684 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (13 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 68: 68: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -276339,7 +276318,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1076894738 +68: Setting the LD random seed to -1679016962 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276362,10 +276341,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.056 0.028 199.2 +68: Time: 0.014 0.007 198.5 68: (ns/day) (hour/ns) -68: Performance: 9.156 2.621 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (37 ms) +68: Performance: 36.064 0.665 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (15 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -276390,7 +276369,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1644348993 +68: Setting the LD random seed to 2142502399 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -276413,16 +276392,16 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.022 0.011 198.4 +68: Time: 0.012 0.006 198.3 68: (ns/day) (hour/ns) -68: Performance: 23.708 1.012 -68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (21 ms) -68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (116 ms total) +68: Performance: 44.695 0.537 +68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (11 ms) +68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (40 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 5 test suites ran. (1427 ms total) +68: [==========] 12 tests from 5 test suites ran. (714 ms total) 68: [ PASSED ] 12 tests. -68/96 Test #68: MdrunOutputTests ............................. Passed 1.64 sec +68/96 Test #68: MdrunOutputTests ............................. Passed 0.97 sec test 69 Start 69: MdrunModulesTests @@ -276460,14 +276439,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -16977989 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -805879825 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (178 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (9 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276496,14 +276475,14 @@ 69: Maximum force = 7.3954834e+03 on atom 2 69: Norm of force = 2.7825089e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -541333537 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1124424167 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (6 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (8 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix @@ -276536,14 +276515,14 @@ 69: Maximum force = 6.1322041e+03 on atom 2 69: Norm of force = 1.7702155e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1081453 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 1275050719 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (6 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (8 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -276574,7 +276553,7 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2080374761 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 525986735 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276610,7 +276589,7 @@ 69: Maximum force = 6.7827656e+03 on atom 2 69: Norm of force = 1.9608866e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2142726893 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2111027390 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276647,7 +276626,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1690879571 +69: Setting the LD random seed to -142835969 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276668,9 +276647,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 2.386 1.193 200.0 +69: Time: 0.015 0.008 198.2 69: (ns/day) (hour/ns) -69: Performance: 0.217 110.445 +69: Performance: 34.458 0.696 69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps @@ -276690,12 +276669,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.088 0.044 199.7 +69: Time: 0.012 0.006 198.5 69: (ns/day) (hour/ns) -69: Performance: 9.817 2.445 +69: Performance: 69.779 0.344 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (1246 ms) -69: [----------] 9 tests from DensityFittingTest (1452 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (23 ms) +69: [----------] 9 tests from DensityFittingTest (64 ms total) 69: 69: [----------] 4 tests from MimicTest 69: [ RUN ] MimicTest.OneQuantumMol @@ -276736,15 +276715,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 25 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 185.6 +69: Time: 0.001 0.000 186.6 69: (ns/day) (hour/ns) -69: Performance: 239.200 0.100 +69: Performance: 261.841 0.092 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 511687435 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1769467878 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276755,7 +276734,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.OneQuantumMol (7 ms) +69: [ OK ] MimicTest.OneQuantumMol (8 ms) 69: [ RUN ] MimicTest.AllQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -276794,15 +276773,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 26 % of the run time was spent in pair search, +69: NOTE: 21 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.8 +69: Time: 0.000 0.000 184.0 69: (ns/day) (hour/ns) -69: Performance: 444.103 0.054 +69: Performance: 348.785 0.069 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -262687745 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1166076427 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276813,7 +276792,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.AllQuantumMol (5 ms) +69: [ OK ] MimicTest.AllQuantumMol (6 ms) 69: [ RUN ] MimicTest.TwoQuantumMol 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -276852,15 +276831,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 35 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 188.3 +69: Time: 0.001 0.000 186.9 69: (ns/day) (hour/ns) -69: Performance: 385.109 0.062 +69: Performance: 296.311 0.081 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1480728645 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1811569847 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276871,7 +276850,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.TwoQuantumMol (4 ms) +69: [ OK ] MimicTest.TwoQuantumMol (6 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -276910,15 +276889,15 @@ 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 23 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 191.7 +69: Time: 0.001 0.000 190.2 69: (ns/day) (hour/ns) -69: Performance: 230.673 0.104 +69: Performance: 190.430 0.126 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -620827401 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1612726794 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -276937,8 +276916,8 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.BondCuts (9 ms) -69: [----------] 4 tests from MimicTest (27 ms total) +69: [ OK ] MimicTest.BondCuts (17 ms) +69: [----------] 4 tests from MimicTest (38 ms total) 69: 69: [----------] 2 tests from WithIntegrator/ImdTest 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -276977,11 +276956,11 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 60415. +69: IMD: Listening for IMD connection on port 43069. 69: IMD: -imdwait not set, starting simulation. 69: starting mdrun 'Glycine' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -646039107 +69: Setting the LD random seed to -152052290 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -277004,10 +276983,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.013 0.007 198.7 +69: Time: 0.019 0.009 198.3 69: (ns/day) (hour/ns) -69: Performance: 77.071 0.311 -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (79 ms) +69: Performance: 54.791 0.438 +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (72 ms) 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -277041,7 +277020,7 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 34893. +69: IMD: Listening for IMD connection on port 39349. 69: IMD: -imdwait not set, starting simulation. 69: 69: Steepest Descents: @@ -277057,7 +277036,7 @@ 69: Potential Energy = 1.1977064e+03 69: Maximum force = 1.7794877e+04 on atom 9 69: Norm of force = 7.8732901e+03 -69: Setting the LD random seed to -1077955593 +69: Setting the LD random seed to -73416749 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -277066,13 +277045,13 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (60 ms) -69: [----------] 2 tests from WithIntegrator/ImdTest (140 ms total) +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (62 ms) +69: [----------] 2 tests from WithIntegrator/ImdTest (134 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 15 tests from 3 test suites ran. (1755 ms total) +69: [==========] 15 tests from 3 test suites ran. (614 ms total) 69: [ PASSED ] 15 tests. -69/96 Test #69: MdrunModulesTests ............................ Passed 1.96 sec +69/96 Test #69: MdrunModulesTests ............................ Passed 0.87 sec test 70 Start 70: MdrunIOTests @@ -277103,7 +277082,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -41945387 +70: Setting the LD random seed to -1126269953 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277150,7 +277129,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -335711081 +70: Setting the LD random seed to -16818851 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277203,7 +277182,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -285884550 +70: Setting the LD random seed to 1608499039 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277222,7 +277201,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (11 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 70: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 70: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 70: [ RUN ] GromppTest.HandlesMaxwarn @@ -277248,7 +277227,7 @@ 70: There were 2 NOTEs 70: 70: There was 1 WARNING -70: Setting the LD random seed to -270795413 +70: Setting the LD random seed to -1079019523 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277267,7 +277246,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.HandlesMaxwarn (6 ms) +70: [ OK ] GromppTest.HandlesMaxwarn (3 ms) 70: [ RUN ] GromppTest.MaxwarnShouldBePositive 70: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 70: [ RUN ] GromppTest.ValidTransformationCoord @@ -277298,7 +277277,7 @@ 70: 2 3 2 0.613 nm 0.000 nm 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -262569 +70: Setting the LD random seed to -169935137 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277343,7 +277322,7 @@ 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 -70: 2 3 2 Setting the LD random seed to 2007887861 +70: 2 3 2 Setting the LD random seed to -453886611 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -277360,10 +277339,10 @@ 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup -70: [ OK ] GromppTest.InvalidTransformationCoord (7 ms) +70: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 70: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 70: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -70: [----------] 9 tests from GromppTest (37 ms total) +70: [----------] 9 tests from GromppTest (20 ms total) 70: 70: [----------] 6 tests from MdrunTerminationTest 70: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -277391,7 +277370,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -139323 +70: Setting the LD random seed to 2113765075 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277414,9 +277393,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.090 0.545 200.0 +70: Time: 0.014 0.007 198.3 70: (ns/day) (hour/ns) -70: Performance: 0.476 50.451 +70: Performance: 35.578 0.675 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277454,10 +277433,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.773 0.386 200.0 +70: Time: 0.007 0.003 196.7 70: (ns/day) (hour/ns) -70: Performance: 0.671 35.779 -70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (952 ms) +70: Performance: 75.613 0.317 +70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (22 ms) 70: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277484,8 +277463,8 @@ 70: starting mdrun 'spc2' 70: 100 steps, 0.1 ps. 70: -70: Step 4: Run time exceeded 0.000 hours, will terminate the run within 200 steps -70: Setting the LD random seed to -281815568 +70: Step 3: Run time exceeded 0.000 hours, will terminate the run within 200 steps +70: Setting the LD random seed to -283918593 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277507,13 +277486,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 198.9 +70: Time: 0.023 0.012 199.1 70: (ns/day) (hour/ns) -70: Performance: 1239.247 0.019 +70: Performance: 751.271 0.032 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 102 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277551,10 +277530,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.007 0.004 198.1 +70: Time: 0.006 0.003 197.2 70: (ns/day) (hour/ns) -70: Performance: 70.968 0.338 -70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (18 ms) +70: Performance: 80.210 0.299 +70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (30 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277580,7 +277559,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1427671187 +70: Setting the LD random seed to 1526718189 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277603,9 +277582,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.008 0.004 198.6 +70: Time: 0.014 0.007 198.5 70: (ns/day) (hour/ns) -70: Performance: 64.234 0.374 +70: Performance: 38.041 0.631 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277643,9 +277622,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 198.5 +70: Time: 0.012 0.006 198.9 70: (ns/day) (hour/ns) -70: Performance: 52.245 0.459 +70: Performance: 42.231 0.568 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 6 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277683,9 +277662,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.008 0.004 198.5 +70: Time: 0.013 0.007 199.0 70: (ns/day) (hour/ns) -70: Performance: 66.448 0.361 +70: Performance: 39.039 0.615 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 8 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277723,9 +277702,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 198.6 +70: Time: 0.017 0.008 199.2 70: (ns/day) (hour/ns) -70: Performance: 52.790 0.455 +70: Performance: 30.562 0.785 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 @@ -277741,14 +277720,14 @@ 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: -70: NOTE: 28 % of the run time was spent in pair search, +70: NOTE: 34 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.000 0.000 178.0 +70: Time: 0.000 0.000 174.2 70: (ns/day) (hour/ns) -70: Performance: 577.051 0.042 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (33 ms) +70: Performance: 396.052 0.061 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (51 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277774,7 +277753,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1143013443 +70: Setting the LD random seed to -425986049 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277797,9 +277776,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.094 0.047 199.7 +70: Time: 0.018 0.009 198.8 70: (ns/day) (hour/ns) -70: Performance: 5.505 4.360 +70: Performance: 28.544 0.841 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -277837,10 +277816,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.009 199.0 +70: Time: 0.015 0.008 198.6 70: (ns/day) (hour/ns) -70: Performance: 46.172 0.520 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (64 ms) +70: Performance: 57.204 0.420 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (33 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277866,7 +277845,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 1723824991 +70: Setting the LD random seed to 1580171130 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277889,9 +277868,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 198.5 +70: Time: 0.016 0.008 199.0 70: (ns/day) (hour/ns) -70: Performance: 35.546 0.675 +70: Performance: 32.340 0.742 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Input file: @@ -277937,7 +277916,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -16641 +70: Setting the LD random seed to -143921585 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277960,9 +277939,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.008 0.004 198.4 +70: Time: 0.015 0.007 199.1 70: (ns/day) (hour/ns) -70: Performance: 61.564 0.390 +70: Performance: 35.142 0.683 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -278000,11 +277979,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.008 0.004 198.7 +70: Time: 0.028 0.014 199.6 70: (ns/day) (hour/ns) -70: Performance: 64.520 0.372 -70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (15 ms) -70: [----------] 6 tests from MdrunTerminationTest (1099 ms total) +70: Performance: 18.323 1.310 +70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (31 ms) +70: [----------] 6 tests from MdrunTerminationTest (186 ms total) 70: 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -278068,13 +278047,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.523 0.262 200.0 +70: Time: 0.023 0.012 198.9 70: (ns/day) (hour/ns) -70: Performance: 5.612 4.277 +70: Performance: 125.529 0.191 70: trr version: GMX_trn_file (single precision) 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (269 ms) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (18 ms) 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -278136,13 +278115,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 199.2 +70: Time: 0.021 0.011 199.4 70: (ns/day) (hour/ns) -70: Performance: 206.842 0.116 +70: Performance: 137.784 0.174 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (13 ms) -70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (283 ms total) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (18 ms) +70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (37 ms total) 70: 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -278229,9 +278208,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.406 0.203 199.9 +70: Time: 1.151 0.576 200.0 70: (ns/day) (hour/ns) -70: Performance: 7.232 3.318 +70: Performance: 2.551 9.407 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278249,9 +278228,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 198.8 +70: Time: 0.809 0.405 200.0 70: (ns/day) (hour/ns) -70: Performance: 97.216 0.247 +70: Performance: 1.922 12.486 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278269,13 +278248,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.073 0.037 199.6 +70: Time: 0.169 0.084 199.9 70: (ns/day) (hour/ns) -70: Performance: 21.263 1.129 +70: Performance: 9.210 2.606 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (322 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (1189 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -278360,9 +278339,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 198.6 +70: Time: 0.043 0.022 199.5 70: (ns/day) (hour/ns) -70: Performance: 182.428 0.132 +70: Performance: 68.051 0.353 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278380,9 +278359,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 197.0 +70: Time: 0.025 0.013 199.2 70: (ns/day) (hour/ns) -70: Performance: 156.607 0.153 +70: Performance: 61.953 0.387 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278400,13 +278379,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 198.4 +70: Time: 0.021 0.011 199.2 70: (ns/day) (hour/ns) -70: Performance: 87.477 0.274 +70: Performance: 72.772 0.330 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (58 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -278491,9 +278470,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 198.6 +70: Time: 0.019 0.009 199.3 70: (ns/day) (hour/ns) -70: Performance: 183.767 0.131 +70: Performance: 155.261 0.155 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278511,9 +278490,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.006 199.0 +70: Time: 0.017 0.008 199.4 70: (ns/day) (hour/ns) -70: Performance: 122.217 0.196 +70: Performance: 93.643 0.256 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278531,13 +278510,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.467 0.233 199.9 +70: Time: 0.021 0.011 198.6 70: (ns/day) (hour/ns) -70: Performance: 3.330 7.207 +70: Performance: 73.088 0.328 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (351 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (49 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -278622,9 +278601,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 3.957 1.978 200.0 +70: Time: 0.025 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 0.742 32.326 +70: Performance: 118.437 0.203 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278642,9 +278621,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.300 0.150 199.9 +70: Time: 0.022 0.011 199.3 70: (ns/day) (hour/ns) -70: Performance: 5.177 4.636 +70: Performance: 72.050 0.333 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -278662,13 +278641,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.017 0.009 198.4 +70: Time: 0.025 0.012 198.8 70: (ns/day) (hour/ns) -70: Performance: 90.077 0.266 +70: Performance: 63.033 0.381 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (2605 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (59 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -278738,9 +278717,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 198.0 +70: Time: 0.023 0.011 199.1 70: (ns/day) (hour/ns) -70: Performance: 211.124 0.114 +70: Performance: 129.743 0.185 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278757,9 +278736,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 198.4 +70: Time: 0.018 0.009 198.9 70: (ns/day) (hour/ns) -70: Performance: 108.445 0.221 +70: Performance: 84.743 0.283 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278776,13 +278755,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 198.0 +70: Time: 0.018 0.009 198.6 70: (ns/day) (hour/ns) -70: Performance: 109.442 0.219 +70: Performance: 84.815 0.283 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (40 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (49 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -278854,9 +278833,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.061 0.031 199.6 +70: Time: 0.020 0.010 199.0 70: (ns/day) (hour/ns) -70: Performance: 47.771 0.502 +70: Performance: 143.413 0.167 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -278875,9 +278854,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 198.6 +70: Time: 0.023 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 98.869 0.243 +70: Performance: 66.707 0.360 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 @@ -278896,13 +278875,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 199.1 +70: Time: 0.021 0.010 198.9 70: (ns/day) (hour/ns) -70: Performance: 96.534 0.249 +70: Performance: 74.716 0.321 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (63 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (53 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -278976,9 +278955,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 199.1 +70: Time: 0.030 0.015 199.5 70: (ns/day) (hour/ns) -70: Performance: 180.875 0.133 +70: Performance: 99.101 0.242 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -278995,9 +278974,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.872 0.436 200.0 +70: Time: 0.017 0.009 199.3 70: (ns/day) (hour/ns) -70: Performance: 1.782 13.465 +70: Performance: 90.683 0.265 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -279014,13 +278993,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 196.9 +70: Time: 0.024 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 47.207 0.508 +70: Performance: 65.130 0.368 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (480 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (51 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -279096,9 +279075,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.015 199.1 +70: Time: 0.019 0.009 199.2 70: (ns/day) (hour/ns) -70: Performance: 100.957 0.238 +70: Performance: 155.147 0.155 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -279117,9 +279096,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.012 198.4 +70: Time: 0.036 0.018 199.5 70: (ns/day) (hour/ns) -70: Performance: 67.008 0.358 +70: Performance: 42.597 0.563 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -279138,13 +279117,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.203 0.101 199.9 +70: Time: 0.023 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 7.673 3.128 +70: Performance: 65.989 0.364 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (1217 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (54 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -279249,9 +279228,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.979 0.490 200.0 +70: Time: 0.021 0.011 199.3 70: (ns/day) (hour/ns) -70: Performance: 3.000 8.001 +70: Performance: 138.155 0.174 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279269,9 +279248,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.0 +70: Time: 0.021 0.010 199.3 70: (ns/day) (hour/ns) -70: Performance: 39.139 0.613 +70: Performance: 75.160 0.319 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279289,13 +279268,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.017 0.009 197.8 +70: Time: 0.018 0.009 199.1 70: (ns/day) (hour/ns) -70: Performance: 89.258 0.269 +70: Performance: 83.901 0.286 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (614 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (46 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -279400,9 +279379,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.013 198.4 +70: Time: 0.021 0.010 198.9 70: (ns/day) (hour/ns) -70: Performance: 111.288 0.216 +70: Performance: 140.894 0.170 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279420,9 +279399,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.011 198.9 +70: Time: 0.018 0.009 199.1 70: (ns/day) (hour/ns) -70: Performance: 72.905 0.329 +70: Performance: 83.998 0.286 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279440,13 +279419,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.018 199.1 +70: Time: 0.018 0.009 199.0 70: (ns/day) (hour/ns) -70: Performance: 43.655 0.550 +70: Performance: 86.739 0.277 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (60 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (44 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -279551,9 +279530,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.012 199.3 +70: Time: 0.022 0.011 198.7 70: (ns/day) (hour/ns) -70: Performance: 118.371 0.203 +70: Performance: 134.168 0.179 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279571,9 +279550,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.020 0.010 199.2 +70: Time: 0.016 0.008 199.5 70: (ns/day) (hour/ns) -70: Performance: 75.898 0.316 +70: Performance: 97.749 0.246 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279591,13 +279570,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 198.6 +70: Time: 0.031 0.015 199.1 70: (ns/day) (hour/ns) -70: Performance: 83.854 0.286 +70: Performance: 50.219 0.478 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (58 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (51 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -279702,9 +279681,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 198.6 +70: Time: 0.025 0.013 199.5 70: (ns/day) (hour/ns) -70: Performance: 181.269 0.132 +70: Performance: 116.453 0.206 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279722,9 +279701,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.007 198.5 +70: Time: 0.023 0.011 199.4 70: (ns/day) (hour/ns) -70: Performance: 105.598 0.227 +70: Performance: 68.384 0.351 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -279742,13 +279721,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.006 197.3 +70: Time: 0.021 0.011 199.3 70: (ns/day) (hour/ns) -70: Performance: 127.932 0.188 +70: Performance: 73.388 0.327 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (35 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (50 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -279836,9 +279815,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.011 198.7 +70: Time: 0.021 0.010 199.3 70: (ns/day) (hour/ns) -70: Performance: 136.031 0.176 +70: Performance: 142.679 0.168 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -279855,9 +279834,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.010 198.5 +70: Time: 0.016 0.008 199.0 70: (ns/day) (hour/ns) -70: Performance: 74.502 0.322 +70: Performance: 95.457 0.251 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -279874,13 +279853,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.179 0.090 199.8 +70: Time: 0.021 0.010 198.9 70: (ns/day) (hour/ns) -70: Performance: 8.676 2.766 +70: Performance: 74.743 0.321 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (134 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (47 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -279970,9 +279949,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 198.6 +70: Time: 0.020 0.010 199.2 70: (ns/day) (hour/ns) -70: Performance: 178.936 0.134 +70: Performance: 143.664 0.167 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -279991,9 +279970,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 198.6 +70: Time: 0.019 0.010 198.6 70: (ns/day) (hour/ns) -70: Performance: 152.157 0.158 +70: Performance: 79.813 0.301 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 @@ -280012,13 +279991,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 198.3 +70: Time: 0.020 0.010 198.8 70: (ns/day) (hour/ns) -70: Performance: 98.875 0.243 +70: Performance: 77.753 0.309 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (41 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (49 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -280110,9 +280089,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.006 198.6 +70: Time: 0.021 0.010 199.1 70: (ns/day) (hour/ns) -70: Performance: 227.462 0.106 +70: Performance: 140.275 0.171 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -280129,9 +280108,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.005 198.4 +70: Time: 0.025 0.013 199.2 70: (ns/day) (hour/ns) -70: Performance: 144.429 0.166 +70: Performance: 61.039 0.393 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -280148,13 +280127,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.010 199.1 +70: Time: 0.021 0.010 199.0 70: (ns/day) (hour/ns) -70: Performance: 75.368 0.318 +70: Performance: 74.507 0.322 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (42 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (52 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -280248,9 +280227,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.007 198.4 +70: Time: 0.022 0.011 199.3 70: (ns/day) (hour/ns) -70: Performance: 217.982 0.110 +70: Performance: 131.502 0.183 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -280269,9 +280248,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.006 198.9 +70: Time: 0.023 0.011 199.4 70: (ns/day) (hour/ns) -70: Performance: 136.304 0.176 +70: Performance: 68.500 0.350 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 @@ -280290,13 +280269,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.006 198.2 +70: Time: 0.019 0.009 198.9 70: (ns/day) (hour/ns) -70: Performance: 123.410 0.194 +70: Performance: 81.966 0.293 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (34 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (51 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -280447,9 +280426,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.028 0.014 199.2 +70: Time: 0.632 0.316 200.0 70: (ns/day) (hour/ns) -70: Performance: 102.826 0.233 +70: Performance: 4.645 5.166 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280469,9 +280448,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.032 0.016 199.2 +70: Time: 0.022 0.011 199.1 70: (ns/day) (hour/ns) -70: Performance: 48.524 0.495 +70: Performance: 70.717 0.339 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280491,13 +280470,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.006 198.2 +70: Time: 0.028 0.014 199.2 70: (ns/day) (hour/ns) -70: Performance: 129.481 0.185 +70: Performance: 55.782 0.430 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (64 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (388 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -280648,9 +280627,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 198.6 +70: Time: 0.026 0.013 199.2 70: (ns/day) (hour/ns) -70: Performance: 165.509 0.145 +70: Performance: 113.698 0.211 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280670,9 +280649,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 198.0 +70: Time: 0.024 0.012 199.2 70: (ns/day) (hour/ns) -70: Performance: 113.093 0.212 +70: Performance: 64.016 0.375 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280692,13 +280671,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.007 198.4 +70: Time: 0.022 0.011 199.0 70: (ns/day) (hour/ns) -70: Performance: 116.757 0.206 +70: Performance: 71.853 0.334 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (54 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (64 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -280849,9 +280828,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.020 0.010 199.0 +70: Time: 0.025 0.012 199.1 70: (ns/day) (hour/ns) -70: Performance: 147.605 0.163 +70: Performance: 119.170 0.201 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280871,9 +280850,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.006 198.5 +70: Time: 0.024 0.012 199.1 70: (ns/day) (hour/ns) -70: Performance: 125.722 0.191 +70: Performance: 63.357 0.379 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -280893,13 +280872,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.006 198.3 +70: Time: 0.019 0.010 198.8 70: (ns/day) (hour/ns) -70: Performance: 129.311 0.186 +70: Performance: 79.731 0.301 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (50 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (63 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -281052,7 +281031,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.024 0.012 199.1 70: (ns/day) (hour/ns) -70: Performance: 123.172 0.195 +70: Performance: 124.366 0.193 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281072,9 +281051,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 198.2 +70: Time: 0.021 0.011 199.0 70: (ns/day) (hour/ns) -70: Performance: 99.414 0.241 +70: Performance: 73.320 0.327 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281094,13 +281073,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.005 198.3 +70: Time: 0.022 0.011 199.0 70: (ns/day) (hour/ns) -70: Performance: 142.691 0.168 +70: Performance: 69.862 0.344 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (50 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (64 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -281234,9 +281213,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 1.830 0.915 200.0 +70: Time: 0.026 0.013 199.2 70: (ns/day) (hour/ns) -70: Performance: 1.605 14.952 +70: Performance: 114.652 0.209 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281255,9 +281234,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.4 +70: Time: 0.022 0.011 199.1 70: (ns/day) (hour/ns) -70: Performance: 39.009 0.615 +70: Performance: 71.194 0.337 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281276,13 +281255,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.011 198.6 +70: Time: 0.019 0.010 199.1 70: (ns/day) (hour/ns) -70: Performance: 68.532 0.350 +70: Performance: 80.580 0.298 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (995 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (81 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -281418,9 +281397,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.349 0.175 199.9 +70: Time: 0.029 0.015 199.3 70: (ns/day) (hour/ns) -70: Performance: 8.411 2.853 +70: Performance: 100.959 0.238 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -281441,9 +281420,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.653 0.327 199.9 +70: Time: 0.023 0.012 199.1 70: (ns/day) (hour/ns) -70: Performance: 2.380 10.083 +70: Performance: 66.564 0.361 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 @@ -281464,13 +281443,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.036 0.018 199.4 +70: Time: 0.021 0.010 198.8 70: (ns/day) (hour/ns) -70: Performance: 43.071 0.557 +70: Performance: 74.302 0.323 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (751 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (154 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -281608,9 +281587,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.030 0.015 199.3 70: (ns/day) (hour/ns) -70: Performance: 37.611 0.638 +70: Performance: 98.585 0.243 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281629,9 +281608,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.7 +70: Time: 0.021 0.011 199.1 70: (ns/day) (hour/ns) -70: Performance: 19.856 1.209 +70: Performance: 72.791 0.330 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -281650,13 +281629,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.029 199.7 +70: Time: 0.023 0.012 199.0 70: (ns/day) (hour/ns) -70: Performance: 26.425 0.908 +70: Performance: 66.093 0.363 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (156 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (84 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -281796,9 +281775,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.034 0.017 199.4 +70: Time: 0.024 0.012 199.2 70: (ns/day) (hour/ns) -70: Performance: 84.975 0.282 +70: Performance: 120.127 0.200 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -281819,9 +281798,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.020 199.5 +70: Time: 0.022 0.011 199.1 70: (ns/day) (hour/ns) -70: Performance: 38.217 0.628 +70: Performance: 71.692 0.335 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 @@ -281842,14 +281821,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.087 0.044 199.7 +70: Time: 0.020 0.010 198.5 70: (ns/day) (hour/ns) -70: Performance: 17.857 1.344 +70: Performance: 77.279 0.311 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (139 ms) -70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (8402 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (90 ms) +70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2952 ms total) 70: 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -281968,9 +281947,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.058 0.029 199.2 +70: Time: 0.027 0.013 198.9 70: (ns/day) (hour/ns) -70: Performance: 50.367 0.477 +70: Performance: 109.877 0.218 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -281988,9 +281967,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.140 0.070 199.6 +70: Time: 0.900 0.450 200.0 70: (ns/day) (hour/ns) -70: Performance: 11.054 2.171 +70: Performance: 1.728 13.892 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282008,13 +281987,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.045 0.023 199.3 +70: Time: 0.026 0.013 198.9 70: (ns/day) (hour/ns) -70: Performance: 34.551 0.695 +70: Performance: 60.485 0.397 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (165 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (508 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -282131,9 +282110,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.086 0.043 199.7 +70: Time: 0.028 0.014 199.0 70: (ns/day) (hour/ns) -70: Performance: 34.222 0.701 +70: Performance: 106.007 0.226 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282151,9 +282130,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.105 0.053 199.6 +70: Time: 0.034 0.017 198.8 70: (ns/day) (hour/ns) -70: Performance: 14.787 1.623 +70: Performance: 45.155 0.532 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282171,13 +282150,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.118 0.059 199.8 +70: Time: 0.028 0.014 198.5 70: (ns/day) (hour/ns) -70: Performance: 13.121 1.829 +70: Performance: 55.071 0.436 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (180 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (73 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -282294,9 +282273,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.133 0.067 199.9 +70: Time: 0.032 0.016 199.3 70: (ns/day) (hour/ns) -70: Performance: 22.041 1.089 +70: Performance: 92.382 0.260 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282314,9 +282293,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.174 0.087 199.9 +70: Time: 0.030 0.015 199.5 70: (ns/day) (hour/ns) -70: Performance: 8.922 2.690 +70: Performance: 50.954 0.471 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282334,13 +282313,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.101 0.051 199.6 +70: Time: 0.034 0.017 198.7 70: (ns/day) (hour/ns) -70: Performance: 15.308 1.568 +70: Performance: 45.988 0.522 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (231 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (80 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -282457,9 +282436,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.110 0.055 199.7 +70: Time: 0.040 0.020 199.4 70: (ns/day) (hour/ns) -70: Performance: 26.694 0.899 +70: Performance: 74.085 0.324 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282477,9 +282456,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.138 0.069 199.9 +70: Time: 0.031 0.015 199.4 70: (ns/day) (hour/ns) -70: Performance: 11.254 2.133 +70: Performance: 50.643 0.474 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -282497,13 +282476,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.376 0.188 199.9 +70: Time: 0.034 0.017 198.6 70: (ns/day) (hour/ns) -70: Performance: 4.133 5.807 +70: Performance: 44.857 0.535 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (355 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (88 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -282603,9 +282582,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.163 0.082 199.8 +70: Time: 0.031 0.015 198.7 70: (ns/day) (hour/ns) -70: Performance: 17.979 1.335 +70: Performance: 94.767 0.253 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282622,9 +282601,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.084 0.042 199.1 +70: Time: 0.024 0.012 198.4 70: (ns/day) (hour/ns) -70: Performance: 18.514 1.296 +70: Performance: 63.796 0.376 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282641,13 +282620,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.136 0.068 199.7 +70: Time: 0.025 0.013 199.0 70: (ns/day) (hour/ns) -70: Performance: 11.405 2.104 +70: Performance: 61.011 0.393 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (249 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (86 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -282749,9 +282728,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.177 0.089 199.7 +70: Time: 0.034 0.017 199.0 70: (ns/day) (hour/ns) -70: Performance: 16.554 1.450 +70: Performance: 85.259 0.281 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -282770,9 +282749,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 196.9 +70: Time: 0.028 0.014 198.3 70: (ns/day) (hour/ns) -70: Performance: 84.237 0.285 +70: Performance: 54.262 0.442 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 @@ -282791,13 +282770,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.009 198.6 +70: Time: 0.021 0.010 198.9 70: (ns/day) (hour/ns) -70: Performance: 83.476 0.288 +70: Performance: 74.755 0.321 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (292 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (188 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -282901,9 +282880,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.084 0.042 199.7 +70: Time: 0.022 0.011 199.0 70: (ns/day) (hour/ns) -70: Performance: 35.027 0.685 +70: Performance: 131.135 0.183 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282920,9 +282899,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.009 197.8 +70: Time: 0.030 0.015 198.4 70: (ns/day) (hour/ns) -70: Performance: 82.459 0.291 +70: Performance: 51.689 0.464 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -282939,13 +282918,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.009 198.7 +70: Time: 0.031 0.015 198.9 70: (ns/day) (hour/ns) -70: Performance: 82.417 0.291 +70: Performance: 50.402 0.476 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (97 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (84 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -283051,9 +283030,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.012 199.0 +70: Time: 0.021 0.011 198.6 70: (ns/day) (hour/ns) -70: Performance: 126.514 0.190 +70: Performance: 137.495 0.175 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 @@ -283072,9 +283051,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.066 0.033 199.4 +70: Time: 0.019 0.010 197.7 70: (ns/day) (hour/ns) -70: Performance: 23.417 1.025 +70: Performance: 81.166 0.296 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 @@ -283093,14 +283072,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.011 198.9 +70: Time: 0.023 0.012 198.4 70: (ns/day) (hour/ns) -70: Performance: 72.613 0.331 +70: Performance: 66.937 0.359 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (96 ms) -70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1669 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (76 ms) +70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (1186 ms total) 70: 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -283176,9 +283155,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.021 0.011 199.2 +70: Time: 0.069 0.034 199.7 70: (ns/day) (hour/ns) -70: Performance: 137.778 0.174 +70: Performance: 42.723 0.562 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283195,9 +283174,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.020 199.5 +70: Time: 0.054 0.027 199.6 70: (ns/day) (hour/ns) -70: Performance: 38.255 0.627 +70: Performance: 28.774 0.834 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283214,13 +283193,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.006 198.5 +70: Time: 0.023 0.011 198.6 70: (ns/day) (hour/ns) -70: Performance: 120.284 0.200 +70: Performance: 68.063 0.353 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (53 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (86 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -283296,9 +283275,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.006 198.8 +70: Time: 0.037 0.019 198.9 70: (ns/day) (hour/ns) -70: Performance: 238.321 0.101 +70: Performance: 78.546 0.306 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283317,9 +283296,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.009 199.2 +70: Time: 0.019 0.010 198.2 70: (ns/day) (hour/ns) -70: Performance: 83.712 0.287 +70: Performance: 80.137 0.299 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283338,13 +283317,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.010 199.3 +70: Time: 0.022 0.011 198.6 70: (ns/day) (hour/ns) -70: Performance: 81.838 0.293 +70: Performance: 70.548 0.340 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (38 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (64 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -283428,9 +283407,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.037 0.019 199.2 +70: Time: 0.017 0.009 198.7 70: (ns/day) (hour/ns) -70: Performance: 78.796 0.305 +70: Performance: 167.580 0.143 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283447,9 +283426,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.006 199.0 +70: Time: 0.015 0.007 198.3 70: (ns/day) (hour/ns) -70: Performance: 121.480 0.198 +70: Performance: 105.152 0.228 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283466,13 +283445,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.005 198.7 +70: Time: 0.016 0.008 198.5 70: (ns/day) (hour/ns) -70: Performance: 144.021 0.167 +70: Performance: 96.648 0.248 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (44 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (43 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -283558,9 +283537,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.025 0.013 199.5 +70: Time: 0.017 0.009 198.7 70: (ns/day) (hour/ns) -70: Performance: 117.200 0.205 +70: Performance: 169.709 0.141 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283579,9 +283558,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.006 198.9 +70: Time: 0.016 0.008 198.6 70: (ns/day) (hour/ns) -70: Performance: 135.743 0.177 +70: Performance: 94.916 0.253 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283600,13 +283579,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.007 199.1 +70: Time: 0.015 0.008 198.5 70: (ns/day) (hour/ns) -70: Performance: 104.241 0.230 +70: Performance: 101.582 0.236 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (39 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (41 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -283680,9 +283659,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.008 199.3 +70: Time: 0.022 0.011 199.1 70: (ns/day) (hour/ns) -70: Performance: 190.920 0.126 +70: Performance: 132.623 0.181 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283699,9 +283678,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 199.3 +70: Time: 0.022 0.011 199.2 70: (ns/day) (hour/ns) -70: Performance: 108.298 0.222 +70: Performance: 71.724 0.335 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283718,13 +283697,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.006 199.0 +70: Time: 0.022 0.011 198.7 70: (ns/day) (hour/ns) -70: Performance: 128.918 0.186 +70: Performance: 68.690 0.349 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (34 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (51 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -283800,9 +283779,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.011 199.3 +70: Time: 0.020 0.010 199.2 70: (ns/day) (hour/ns) -70: Performance: 129.732 0.185 +70: Performance: 145.537 0.165 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283821,9 +283800,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.024 0.012 199.4 +70: Time: 0.019 0.009 199.3 70: (ns/day) (hour/ns) -70: Performance: 64.209 0.374 +70: Performance: 83.607 0.287 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -283842,13 +283821,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.012 198.8 +70: Time: 0.020 0.010 198.9 70: (ns/day) (hour/ns) -70: Performance: 66.270 0.362 +70: Performance: 77.710 0.309 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (58 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (46 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -283922,9 +283901,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.011 199.2 +70: Time: 0.022 0.011 198.9 70: (ns/day) (hour/ns) -70: Performance: 129.784 0.185 +70: Performance: 131.252 0.183 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283941,9 +283920,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.010 199.3 +70: Time: 0.020 0.010 197.5 70: (ns/day) (hour/ns) -70: Performance: 80.137 0.299 +70: Performance: 77.697 0.309 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -283960,13 +283939,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 199.0 +70: Time: 0.026 0.013 198.7 70: (ns/day) (hour/ns) -70: Performance: 86.010 0.279 +70: Performance: 59.754 0.402 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (48 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (56 ms) 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -284042,9 +284021,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.040 0.020 199.4 +70: Time: 0.028 0.014 199.2 70: (ns/day) (hour/ns) -70: Performance: 72.828 0.330 +70: Performance: 103.267 0.232 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -284063,9 +284042,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 199.4 +70: Time: 0.029 0.014 199.2 70: (ns/day) (hour/ns) -70: Performance: 86.696 0.277 +70: Performance: 54.221 0.443 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 @@ -284084,14 +284063,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.007 199.0 +70: Time: 0.023 0.011 198.5 70: (ns/day) (hour/ns) -70: Performance: 115.219 0.208 +70: Performance: 68.268 0.352 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (52 ms) -70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (370 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (65 ms) +70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (455 ms total) 70: 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284178,9 +284157,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.038 0.019 199.5 +70: Time: 0.017 0.008 198.7 70: (ns/day) (hour/ns) -70: Performance: 76.482 0.314 +70: Performance: 173.445 0.138 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284198,9 +284177,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.007 198.5 +70: Time: 0.015 0.008 197.8 70: (ns/day) (hour/ns) -70: Performance: 105.064 0.228 +70: Performance: 103.238 0.232 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284218,13 +284197,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 199.0 +70: Time: 0.016 0.008 198.6 70: (ns/day) (hour/ns) -70: Performance: 112.780 0.213 +70: Performance: 95.151 0.252 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (54 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (36 ms) 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284309,9 +284288,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.008 199.3 +70: Time: 0.018 0.009 199.2 70: (ns/day) (hour/ns) -70: Performance: 194.851 0.123 +70: Performance: 166.076 0.145 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284329,9 +284308,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.007 199.0 +70: Time: 0.017 0.009 199.4 70: (ns/day) (hour/ns) -70: Performance: 106.560 0.225 +70: Performance: 91.210 0.263 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -284349,14 +284328,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.007 199.1 +70: Time: 0.018 0.009 199.1 70: (ns/day) (hour/ns) -70: Performance: 118.751 0.202 +70: Performance: 85.574 0.280 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (35 ms) -70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (90 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (38 ms) +70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (75 ms total) 70: 70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284432,9 +284411,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.7 +70: Time: 0.021 0.011 197.2 70: (ns/day) (hour/ns) -70: Performance: 38.631 0.621 +70: Performance: 136.963 0.175 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284451,9 +284430,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 198.9 +70: Time: 0.022 0.011 198.9 70: (ns/day) (hour/ns) -70: Performance: 113.736 0.211 +70: Performance: 70.770 0.339 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284470,13 +284449,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.006 198.6 +70: Time: 0.023 0.011 199.0 70: (ns/day) (hour/ns) -70: Performance: 131.825 0.182 +70: Performance: 68.299 0.351 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (62 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -284550,9 +284529,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.005 198.8 +70: Time: 0.023 0.011 199.1 70: (ns/day) (hour/ns) -70: Performance: 273.500 0.088 +70: Performance: 127.757 0.188 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284569,9 +284548,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.006 198.8 +70: Time: 0.020 0.010 198.3 70: (ns/day) (hour/ns) -70: Performance: 121.052 0.198 +70: Performance: 78.710 0.305 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284588,13 +284567,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 199.0 +70: Time: 0.018 0.009 198.8 70: (ns/day) (hour/ns) -70: Performance: 112.179 0.214 +70: Performance: 84.239 0.285 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (47 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -284678,9 +284657,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.013 0.006 198.8 +70: Time: 0.019 0.010 199.1 70: (ns/day) (hour/ns) -70: Performance: 232.466 0.103 +70: Performance: 154.130 0.156 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284697,9 +284676,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.005 198.6 +70: Time: 0.020 0.010 199.2 70: (ns/day) (hour/ns) -70: Performance: 149.356 0.161 +70: Performance: 78.818 0.304 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284716,13 +284695,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.528 0.264 200.0 +70: Time: 0.020 0.010 199.2 70: (ns/day) (hour/ns) -70: Performance: 2.944 8.153 +70: Performance: 78.078 0.307 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (315 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (43 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -284806,9 +284785,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.723 0.362 200.0 +70: Time: 0.019 0.009 198.9 70: (ns/day) (hour/ns) -70: Performance: 4.060 5.911 +70: Performance: 156.966 0.153 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284825,9 +284804,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.082 0.041 199.7 +70: Time: 0.016 0.008 198.3 70: (ns/day) (hour/ns) -70: Performance: 18.998 1.263 +70: Performance: 95.176 0.252 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284844,13 +284823,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.016 0.008 199.2 +70: Time: 0.023 0.012 197.8 70: (ns/day) (hour/ns) -70: Performance: 98.329 0.244 +70: Performance: 65.548 0.366 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (564 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (49 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -284924,9 +284903,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.007 199.1 +70: Time: 0.035 0.018 199.5 70: (ns/day) (hour/ns) -70: Performance: 199.043 0.121 +70: Performance: 83.695 0.287 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284943,9 +284922,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.026 0.013 199.6 +70: Time: 0.052 0.026 199.6 70: (ns/day) (hour/ns) -70: Performance: 59.152 0.406 +70: Performance: 30.101 0.797 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -284962,13 +284941,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.020 0.010 199.3 +70: Time: 0.034 0.017 199.2 70: (ns/day) (hour/ns) -70: Performance: 77.146 0.311 +70: Performance: 45.326 0.529 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (45 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (77 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -285042,9 +285021,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.015 0.008 199.3 +70: Time: 0.032 0.016 199.5 70: (ns/day) (hour/ns) -70: Performance: 190.083 0.126 +70: Performance: 92.080 0.261 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285061,9 +285040,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.076 0.038 199.7 +70: Time: 0.026 0.013 199.3 70: (ns/day) (hour/ns) -70: Performance: 20.417 1.175 +70: Performance: 59.264 0.405 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285080,13 +285059,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.014 199.3 +70: Time: 0.026 0.013 198.6 70: (ns/day) (hour/ns) -70: Performance: 54.271 0.442 +70: Performance: 59.032 0.407 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (75 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (56 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -285162,9 +285141,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.019 0.010 199.1 +70: Time: 0.024 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 154.490 0.155 +70: Performance: 120.668 0.199 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285181,9 +285160,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.011 199.2 +70: Time: 0.026 0.013 199.3 70: (ns/day) (hour/ns) -70: Performance: 67.715 0.354 +70: Performance: 60.485 0.397 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285200,14 +285179,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.009 198.3 +70: Time: 0.027 0.013 199.0 70: (ns/day) (hour/ns) -70: Performance: 87.215 0.275 +70: Performance: 58.369 0.411 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (43 ms) -70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1138 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (54 ms) +70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (377 ms total) 70: 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 70: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285291,9 +285270,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.197 0.099 199.9 +70: Time: 0.025 0.012 199.0 70: (ns/day) (hour/ns) -70: Performance: 14.867 1.614 +70: Performance: 118.155 0.203 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285310,9 +285289,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.023 0.011 199.5 +70: Time: 0.018 0.009 199.0 70: (ns/day) (hour/ns) -70: Performance: 68.523 0.350 +70: Performance: 84.866 0.283 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285329,14 +285308,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.201 0.101 199.8 +70: Time: 0.019 0.010 198.5 70: (ns/day) (hour/ns) -70: Performance: 7.720 3.109 +70: Performance: 81.545 0.294 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (223 ms) -70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (223 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (44 ms) +70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (44 ms total) 70: 70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285441,9 +285420,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.078 0.039 199.5 +70: Time: 0.025 0.013 198.2 70: (ns/day) (hour/ns) -70: Performance: 37.565 0.639 +70: Performance: 114.842 0.209 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285461,9 +285440,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 197.5 +70: Time: 0.022 0.011 198.1 70: (ns/day) (hour/ns) -70: Performance: 107.470 0.223 +70: Performance: 70.811 0.339 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285481,13 +285460,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.015 198.9 +70: Time: 0.028 0.014 199.0 70: (ns/day) (hour/ns) -70: Performance: 50.360 0.477 +70: Performance: 55.618 0.432 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (83 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (58 ms) 70: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -285590,9 +285569,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.114 0.057 199.8 +70: Time: 0.027 0.014 198.8 70: (ns/day) (hour/ns) -70: Performance: 25.671 0.935 +70: Performance: 108.181 0.222 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285610,9 +285589,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.071 0.036 199.6 +70: Time: 0.023 0.012 199.3 70: (ns/day) (hour/ns) -70: Performance: 21.843 1.099 +70: Performance: 66.001 0.364 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used @@ -285630,18 +285609,18 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.086 0.043 199.5 +70: Time: 0.024 0.012 199.0 70: (ns/day) (hour/ns) -70: Performance: 18.090 1.327 +70: Performance: 63.945 0.375 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (154 ms) -70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (237 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (54 ms) +70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (112 ms total) 70: 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -70: Setting the AWH bias MC random seed to -282624193 +70: Setting the AWH bias MC random seed to -39195969 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285672,7 +285651,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to 2127802331 +70: Setting the AWH bias MC random seed to -70336775 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285757,9 +285736,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.041 0.021 198.7 +70: Time: 0.039 0.019 198.9 70: (ns/day) (hour/ns) -70: Performance: 71.456 0.336 +70: Performance: 75.380 0.318 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285776,9 +285755,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.460 0.230 199.9 +70: Time: 0.453 0.227 199.9 70: (ns/day) (hour/ns) -70: Performance: 3.378 7.105 +70: Performance: 3.430 6.997 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285795,15 +285774,15 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.059 0.030 199.2 +70: Time: 0.027 0.014 198.3 70: (ns/day) (hour/ns) -70: Performance: 26.220 0.915 +70: Performance: 56.336 0.426 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (325 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (294 ms) 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -70: Setting the AWH bias MC random seed to -303608779 +70: Setting the AWH bias MC random seed to -1360298188 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285834,7 +285813,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to 1140326235 +70: Setting the AWH bias MC random seed to -270680069 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285919,9 +285898,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.035 0.018 198.0 +70: Time: 0.038 0.019 198.9 70: (ns/day) (hour/ns) -70: Performance: 83.898 0.286 +70: Performance: 77.099 0.311 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285938,9 +285917,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.311 0.156 199.9 +70: Time: 0.039 0.020 198.8 70: (ns/day) (hour/ns) -70: Performance: 4.989 4.810 +70: Performance: 39.736 0.604 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -285957,14 +285936,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.055 0.028 199.2 +70: Time: 0.041 0.021 198.8 70: (ns/day) (hour/ns) -70: Performance: 27.973 0.858 +70: Performance: 37.642 0.638 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (239 ms) -70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (565 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (94 ms) +70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (388 ms total) 70: 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 70: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -286062,9 +286041,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.074 0.037 199.7 +70: Time: 0.039 0.019 199.5 70: (ns/day) (hour/ns) -70: Performance: 39.856 0.602 +70: Performance: 75.997 0.316 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -286081,9 +286060,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.029 0.015 199.5 +70: Time: 0.034 0.017 199.3 70: (ns/day) (hour/ns) -70: Performance: 52.992 0.453 +70: Performance: 45.109 0.532 70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process @@ -286100,14 +286079,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.030 0.015 198.7 +70: Time: 0.065 0.033 199.2 70: (ns/day) (hour/ns) -70: Performance: 51.202 0.469 +70: Performance: 23.692 1.013 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (115 ms) -70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (115 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (117 ms) +70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (117 ms total) 70: 70: [----------] 3 tests from Checking/InitialConstraintsTest 70: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -286139,7 +286118,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -185602132 +70: Setting the LD random seed to -272638757 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286166,11 +286145,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.095 0.047 199.7 +70: Time: 0.030 0.015 199.2 70: (ns/day) (hour/ns) -70: Performance: 3.649 6.577 +70: Performance: 11.295 2.125 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (52 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (22 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/1 70: Number of degrees of freedom in T-Coupling group rest is 11.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -286200,7 +286179,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to 1476098559 +70: Setting the LD random seed to -31064075 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286227,11 +286206,11 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.016 199.4 +70: Time: 0.015 0.007 198.8 70: (ns/day) (hour/ns) -70: Performance: 11.096 2.163 +70: Performance: 23.639 1.015 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (21 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (14 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -286267,7 +286246,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -75568353 +70: Setting the LD random seed to 2122301124 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -286294,17 +286273,17 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.014 0.007 198.8 +70: Time: 0.011 0.005 198.4 70: (ns/day) (hour/ns) -70: Performance: 25.120 0.955 +70: Performance: 31.781 0.755 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (12 ms) -70: [----------] 3 tests from Checking/InitialConstraintsTest (86 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (10 ms) +70: [----------] 3 tests from Checking/InitialConstraintsTest (46 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 76 tests from 13 test suites ran. (14775 ms total) +70: [==========] 76 tests from 13 test suites ran. (7561 ms total) 70: [ PASSED ] 76 tests. -70/96 Test #70: MdrunIOTests ................................. Passed 14.98 sec +70/96 Test #70: MdrunIOTests ................................. Passed 7.84 sec test 71 Start 71: MdrunTestsOneRank @@ -286315,7 +286294,7 @@ 71: [----------] Global test environment set-up. 71: [----------] 1 test from CompelTest 71: [ RUN ] CompelTest.SwapCanRun -71: Setting the LD random seed to -1094755655 +71: Setting the LD random seed to 2059330047 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286362,6 +286341,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 1 Mb of data +71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to @@ -286374,8 +286355,6 @@ 71: 71: 71: -71: This run will generate roughly 1 Mb of data -71: 71: There were 2 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -286400,13 +286379,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 36 % of the run time was spent in pair search, +71: NOTE: 31 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.196 0.098 199.8 +71: Time: 0.237 0.119 199.9 71: (ns/day) (hour/ns) -71: Performance: 13.196 1.819 +71: Performance: 10.933 2.195 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -286432,15 +286411,15 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 21 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.147 0.074 199.8 +71: Time: 0.170 0.085 199.8 71: (ns/day) (hour/ns) -71: Performance: 17.632 1.361 -71: [ OK ] CompelTest.SwapCanRun (501 ms) -71: [----------] 1 test from CompelTest (501 ms total) +71: Performance: 15.197 1.579 +71: [ OK ] CompelTest.SwapCanRun (556 ms) +71: [----------] 1 test from CompelTest (557 ms total) 71: 71: [----------] 6 tests from BondedInteractionsTest 71: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -286449,7 +286428,7 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -34637825 +71: Setting the LD random seed to -1491757 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286492,21 +286471,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 23 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 176.1 +71: Time: 0.001 0.000 189.1 71: (ns/day) (hour/ns) -71: Performance: 301.237 0.080 -71: [ OK ] BondedInteractionsTest.NormalBondWorks (6 ms) +71: Performance: 308.941 0.078 +71: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -21959045 +71: Setting the LD random seed to -1235304521 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286514,6 +286493,8 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although @@ -286531,8 +286512,6 @@ 71: 71: 71: There were 3 NOTEs -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286549,13 +286528,13 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 183.5 +71: Time: 0.000 0.000 188.5 71: (ns/day) (hour/ns) -71: Performance: 365.310 0.066 +71: Performance: 330.948 0.073 71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) 71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: @@ -286563,7 +286542,7 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -1073807426 +71: Setting the LD random seed to -841220310 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286606,21 +286585,18 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 22 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 184.7 +71: Time: 0.002 0.001 195.6 71: (ns/day) (hour/ns) -71: Performance: 369.030 0.065 -71: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +71: Performance: 93.447 0.257 +71: [ OK ] BondedInteractionsTest.NormalAngleWorks (7 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -897868555 +71: Setting the LD random seed to -1073758760 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286644,9 +286620,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286663,21 +286639,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 25 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 183.7 +71: Time: 0.000 0.000 186.4 71: (ns/day) (hour/ns) -71: Performance: 393.045 0.061 -71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) +71: Performance: 404.000 0.059 +71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) 71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to 1184235447 +71: Setting the LD random seed to 1988094943 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286701,9 +286677,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286724,17 +286700,17 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.000 185.9 +71: Time: 0.000 0.000 184.1 71: (ns/day) (hour/ns) -71: Performance: 303.762 0.079 -71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (34 ms) +71: Performance: 350.811 0.068 +71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -136052995 +71: Setting the LD random seed to -285753667 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -286758,9 +286734,9 @@ 71: buffer of 10%. Check your energy drift! 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286777,15 +286753,15 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 184.8 +71: Time: 0.000 0.000 187.7 71: (ns/day) (hour/ns) -71: Performance: 348.115 0.069 +71: Performance: 364.209 0.066 71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) -71: [----------] 6 tests from BondedInteractionsTest (62 ms total) +71: [----------] 6 tests from BondedInteractionsTest (41 ms total) 71: 71: [----------] 2 tests from BoxDeformationTest 71: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -286803,20 +286779,9 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -1882226723 -71: -71: Generated 1 of the 1 non-bonded parameter combinations -71: -71: Excluding 1 bonded neighbours molecule type 'Argon' -71: -71: Setting gen_seed to 1056856536 -71: -71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group rest is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 3 NOTEs 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -286831,18 +286796,24 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Argon' 71: 0 steps, 0.0 ps. +71: Setting the LD random seed to -1819295827 71: -71: NOTE: 36 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) +71: Generated 1 of the 1 non-bonded parameter combinations +71: +71: Excluding 1 bonded neighbours molecule type 'Argon' +71: +71: Setting gen_seed to -8433709 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 171.6 +71: Time: 0.002 0.001 190.4 71: (ns/day) (hour/ns) -71: Performance: 768.585 0.031 +71: Performance: 152.681 0.157 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) -71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances -71: +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 @@ -286851,7 +286822,9 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -545330 +71: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (9 ms) +71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances +71: Setting the LD random seed to -1109696522 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286890,12 +286863,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.103 0.052 199.7 +71: Time: 0.066 0.033 199.5 71: (ns/day) (hour/ns) -71: Performance: 70.272 0.342 +71: Performance: 110.057 0.218 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (304 ms) -71: [----------] 2 tests from BoxDeformationTest (312 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (336 ms) +71: [----------] 2 tests from BoxDeformationTest (345 ms total) 71: 71: [----------] 1 test from PositionRestraintCommTest 71: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -286909,7 +286882,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -138957331 +71: Setting the LD random seed to 2007612187 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286951,11 +286924,6 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: -71: Chain0: 2.207 2.168 7.330 -71: Chain1: 2.228 2.186 2.401 -71: Chain0: 2.207 2.168 7.330 -71: Chain1: 2.228 2.186 2.401 -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to @@ -286966,6 +286934,11 @@ 71: 71: There was 1 WARNING 71: +71: Chain0: 2.207 2.168 7.330 +71: Chain1: 2.228 2.186 2.401 +71: Chain0: 2.207 2.168 7.330 +71: Chain1: 2.228 2.186 2.401 +71: 71: This run will generate roughly 1 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -286984,16 +286957,16 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 14 % of the run time was spent in pair search, +71: NOTE: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.225 0.113 199.8 +71: Time: 0.367 0.184 199.9 71: (ns/day) (hour/ns) -71: Performance: 16.864 1.423 +71: Performance: 10.340 2.321 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (425 ms) -71: [----------] 1 test from PositionRestraintCommTest (425 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (477 ms) +71: [----------] 1 test from PositionRestraintCommTest (477 ms total) 71: 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -287002,10 +286975,10 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -5706563 -71: Generating 1-4 interactions: fudge = 0.5 +71: Setting the LD random seed to 1600882173 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: @@ -287055,15 +287028,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.742 0.871 200.0 +71: Time: 0.022 0.011 198.7 71: (ns/day) (hour/ns) -71: Performance: 0.496 48.406 +71: Performance: 38.438 0.624 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -545792005 +71: Setting the LD random seed to -363855877 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287087,6 +287060,7 @@ 71: Calculating fourier grid dimensions for X Y Z 71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 71: +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287095,7 +287069,6 @@ 71: 71: 71: There were 3 NOTEs -71: 71: Estimate for the relative computational load of the PME mesh part: 0.94 71: 71: This run will generate roughly 0 Mb of data @@ -287116,9 +287089,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.106 0.053 199.7 +71: Time: 0.020 0.010 198.6 71: (ns/day) (hour/ns) -71: Performance: 8.152 2.944 +71: Performance: 42.289 0.568 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -287126,14 +287099,14 @@ 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1457 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (403 ms) 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -25413841 +71: Setting the LD random seed to 938901181 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -287153,6 +287126,12 @@ 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.94 +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -287160,12 +287139,6 @@ 71: 71: 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.94 -71: 71: This run will generate roughly 0 Mb of data 71: 71: There were 3 NOTEs @@ -287186,18 +287159,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.015 0.008 198.5 +71: Time: 0.022 0.011 198.2 71: (ns/day) (hour/ns) -71: Performance: 55.711 0.431 +71: Performance: 38.961 0.616 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to 2007489535 -71: Generating 1-4 interactions: fudge = 0.5 +71: Setting the LD random seed to 2008022013 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 1-4 parameter combinations 71: @@ -287249,17 +287222,17 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.010 0.005 197.2 +71: Time: 0.023 0.012 198.3 71: (ns/day) (hour/ns) -71: Performance: 82.342 0.291 +71: Performance: 37.320 0.643 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (44 ms) -71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1501 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (59 ms) +71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (463 ms total) 71: 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -287268,12 +287241,12 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -302055467 -71: Generating 1-4 interactions: fudge = 0.5 +71: Setting the LD random seed to -4363411 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: @@ -287308,26 +287281,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.014 0.007 197.4 +71: Time: 0.039 0.019 198.8 71: (ns/day) (hour/ns) -71: Performance: 60.322 0.398 +71: Performance: 22.272 1.078 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -72893569 71: Generating 1-4 interactions: fudge = 0.5 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Generated 3 of the 3 1-4 parameter combinations -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro' 71: Pull group 1 'FirstWaterMolecule' has 3 atoms 71: Pull group 2 'SecondWaterMolecule' has 3 atoms 71: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -287336,12 +287298,23 @@ 71: 1 3 2 71: 2 3 5 1.112 nm 1.000 nm 71: -71: This run will generate roughly 0 Mb of data -71: 71: There was 1 NOTE 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. +71: Setting the LD random seed to 1593785150 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Generated 3 of the 3 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro' +71: +71: This run will generate roughly 0 Mb of data 71: Can not increase nstlist because an NVE ensemble is used 71: 71: Using 1 MPI process @@ -287358,19 +287331,20 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.013 0.007 196.8 +71: Time: 0.028 0.014 198.0 71: (ns/day) (hour/ns) -71: Performance: 62.998 0.381 +71: Performance: 30.307 0.792 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (27 ms) -71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (27 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (52 ms) +71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (52 ms total) 71: 71: [----------] 12 tests from FreezeWorks/FreezeGroupTest +71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -287381,9 +287355,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287420,6 +287393,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287429,8 +287404,6 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287448,12 +287421,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.522 0.261 199.9 +71: Time: 0.019 0.010 198.2 71: (ns/day) (hour/ns) -71: Performance: 2.977 8.061 +71: Performance: 80.332 0.299 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (278 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (25 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -287465,8 +287438,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287530,12 +287503,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.012 176.6 +71: Time: 0.021 0.010 198.4 71: (ns/day) (hour/ns) -71: Performance: 62.608 0.383 +71: Performance: 75.041 0.320 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (35 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (25 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -287547,8 +287520,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287613,9 +287586,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.017 0.009 197.2 +71: Time: 0.029 0.014 198.6 71: (ns/day) (hour/ns) -71: Performance: 89.767 0.267 +71: Performance: 53.989 0.445 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (27 ms) @@ -287630,8 +287603,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287674,11 +287647,11 @@ 71: 71: 71: +71: This run will generate roughly 0 Mb of data +71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -287696,12 +287669,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.016 0.008 198.0 +71: Time: 0.030 0.015 199.0 71: (ns/day) (hour/ns) -71: Performance: 98.681 0.243 +71: Performance: 50.953 0.471 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (24 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (29 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -287778,12 +287751,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.024 0.012 198.5 +71: Time: 0.027 0.014 198.5 71: (ns/day) (hour/ns) -71: Performance: 65.423 0.367 +71: Performance: 56.630 0.424 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (24 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (27 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 71: Parrinello-Rahman is not implemented in md-vv. @@ -287823,16 +287796,6 @@ 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: -71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: -71: You are using a plain Coulomb cut-off, which might produce artifacts. -71: You might want to consider using PME electrostatics. -71: -71: -71: -71: There were 4 NOTEs -71: -71: There was 1 WARNING -71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm @@ -287842,6 +287805,16 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data +71: +71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: +71: You are using a plain Coulomb cut-off, which might produce artifacts. +71: You might want to consider using PME electrostatics. +71: +71: +71: +71: There were 4 NOTEs +71: +71: There was 1 WARNING 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -287860,12 +287833,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.011 198.6 +71: Time: 0.021 0.010 198.7 71: (ns/day) (hour/ns) -71: Performance: 69.217 0.347 +71: Performance: 74.496 0.322 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (27 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (28 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -287877,8 +287850,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287909,14 +287882,14 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING @@ -287938,12 +287911,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.029 0.015 198.5 +71: Time: 0.022 0.011 198.0 71: (ns/day) (hour/ns) -71: Performance: 53.600 0.448 +71: Performance: 68.751 0.349 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (37 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (28 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -287955,8 +287928,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287987,6 +287960,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287996,8 +287971,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -288016,12 +287989,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.021 0.011 197.8 +71: Time: 0.022 0.011 198.8 71: (ns/day) (hour/ns) -71: Performance: 72.519 0.331 +71: Performance: 71.869 0.334 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (36 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (27 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -288092,12 +288065,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.034 0.017 199.1 +71: Time: 0.021 0.010 198.6 71: (ns/day) (hour/ns) -71: Performance: 44.909 0.534 +71: Performance: 74.218 0.323 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (61 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (44 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -288139,6 +288112,8 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288148,8 +288123,6 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288168,12 +288141,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.019 0.010 197.6 +71: Time: 0.027 0.014 199.2 71: (ns/day) (hour/ns) -71: Performance: 79.494 0.302 +71: Performance: 57.413 0.418 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (44 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (46 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -288185,8 +288158,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -288215,8 +288188,6 @@ 71: 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -288226,6 +288197,8 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -288244,13 +288217,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.013 0.007 196.7 +71: Time: 0.021 0.011 198.8 71: (ns/day) (hour/ns) -71: Performance: 118.915 0.202 +71: Performance: 73.211 0.328 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (48 ms) -71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (647 ms total) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (44 ms) +71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (356 ms total) 71: 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -288269,16 +288242,7 @@ 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 3 of the 3 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 -71: -71: Generated 3 of the 3 1-4 parameter combinations -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' -71: -71: Setting gen_seed to 2091906559 -71: -71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -288287,10 +288251,19 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Generated 3 of the 3 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: Setting gen_seed to -138635862 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads @@ -288306,11 +288279,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.017 0.009 197.9 +71: Time: 0.020 0.010 198.1 71: (ns/day) (hour/ns) -71: Performance: 177.101 0.136 +71: Performance: 150.946 0.159 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (18 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (21 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -288327,7 +288300,6 @@ 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 3 of the 3 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 @@ -288336,17 +288308,18 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -289475586 +71: Setting gen_seed to -1140902165 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: 71: This run will generate roughly 0 Mb of data +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used 71: Using 1 MPI process @@ -288363,11 +288336,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.016 0.008 197.7 +71: Time: 0.063 0.032 199.4 71: (ns/day) (hour/ns) -71: Performance: 196.540 0.122 +71: Performance: 48.887 0.491 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (15 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (40 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -288384,12 +288357,18 @@ 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: +71: Generating 1-4 interactions: fudge = 0.5 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' -71: Generating 1-4 interactions: fudge = 0.5 +71: +71: Setting gen_seed to -690126939 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -288398,12 +288377,6 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs -71: -71: Setting gen_seed to -1611596545 -71: -71: Velocities were taken from a Maxwell distribution at 0 K -71: -71: This run will generate roughly 0 Mb of data 71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -288421,11 +288394,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.018 0.009 197.4 +71: Time: 0.022 0.011 198.5 71: (ns/day) (hour/ns) -71: Performance: 170.171 0.141 +71: Performance: 142.436 0.168 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (17 ms) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (18 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -288444,12 +288417,12 @@ 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: -71: Generating 1-4 interactions: fudge = 0.5 71: Generated 3 of the 3 1-4 parameter combinations +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -1241555996 +71: Setting gen_seed to 1855668199 71: 71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -288478,19 +288451,19 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.165 0.082 199.8 +71: Time: 0.021 0.010 198.5 71: (ns/day) (hour/ns) -71: Performance: 18.883 1.271 +71: Performance: 149.165 0.161 71: -71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (90 ms) -71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (142 ms total) +71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (19 ms) +71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (100 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 29 tests from 8 test suites ran. (3940 ms total) +71: [==========] 29 tests from 8 test suites ran. (3608 ms total) 71: [ PASSED ] 28 tests. 71: [ SKIPPED ] 1 test, listed below: 71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -71/96 Test #71: MdrunTestsOneRank ............................ Passed 4.23 sec +71/96 Test #71: MdrunTestsOneRank ............................ Passed 3.94 sec test 72 Start 72: MdrunTestsTwoRanks @@ -288501,7 +288474,7 @@ 72: [----------] Global test environment set-up. 72: [----------] 1 test from CompelTest 72: [ RUN ] CompelTest.SwapCanRun -72: Setting the LD random seed to -617611682 +72: Setting the LD random seed to -1414004740 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -288548,6 +288521,8 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 1 Mb of data +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 72: Removing center of mass motion in the presence of position restraints 72: might cause artifacts. When you are using position restraints to @@ -288560,9 +288535,7 @@ 72: 72: 72: -72: 72: There were 2 NOTEs -72: This run will generate roughly 1 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Update groups can not be used for this system because there are three or more consecutively coupled constraints @@ -288589,19 +288562,19 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 3.4%. -72: The balanceable part of the MD step is 20%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.7%. +72: Average load imbalance: 7.8%. +72: The balanceable part of the MD step is 21%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.7%. 72: 72: 72: NOTE: 7 % of the run time was spent in domain decomposition, -72: 24 % of the run time was spent in pair search, +72: 25 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.514 0.129 399.4 +72: Time: 0.350 0.088 399.5 72: (ns/day) (hour/ns) -72: Performance: 10.072 2.383 +72: Performance: 14.808 1.621 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps @@ -288631,11 +288604,11 @@ 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.317 0.080 399.2 +72: Time: 0.277 0.069 399.4 72: (ns/day) (hour/ns) -72: Performance: 16.297 1.473 -72: [ OK ] CompelTest.SwapCanRun (733 ms) -72: [----------] 1 test from CompelTest (737 ms total) +72: Performance: 18.719 1.282 +72: [ OK ] CompelTest.SwapCanRun (519 ms) +72: [----------] 1 test from CompelTest (519 ms total) 72: 72: [----------] 6 tests from BondedInteractionsTest 72: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -288644,6 +288617,15 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: +72: Setting the LD random seed to 1543501821 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data 72: 72: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -288662,15 +288644,6 @@ 72: 72: 72: There were 3 NOTEs -72: Setting the LD random seed to 1954002171 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288687,22 +288660,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 17 % of the run time was spent in domain decomposition, -72: 20 % of the run time was spent in pair search, +72: NOTE: 21 % of the run time was spent in domain decomposition, +72: 18 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 377.9 +72: Time: 0.002 0.000 381.5 72: (ns/day) (hour/ns) -72: Performance: 194.102 0.124 -72: [ OK ] BondedInteractionsTest.NormalBondWorks (9 ms) +72: Performance: 207.197 0.116 +72: [ OK ] BondedInteractionsTest.NormalBondWorks (7 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -67158561 +72: Setting the LD random seed to -681654307 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288726,9 +288699,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: There were 3 NOTEs -72: 72: This run will generate roughly 0 Mb of data +72: +72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288745,22 +288718,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 17 % of the run time was spent in domain decomposition, +72: NOTE: 20 % of the run time was spent in domain decomposition, 72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.000 373.2 +72: Time: 0.002 0.000 380.7 72: (ns/day) (hour/ns) -72: Performance: 185.365 0.129 -72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (8 ms) +72: Performance: 199.828 0.120 +72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) 72: [ RUN ] BondedInteractionsTest.NormalAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -1116770825 +72: Setting the LD random seed to -1174406403 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288803,22 +288776,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 17 % of the run time was spent in domain decomposition, -72: 14 % of the run time was spent in pair search, +72: NOTE: 21 % of the run time was spent in domain decomposition, +72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.001 377.0 +72: Time: 0.002 0.000 381.4 72: (ns/day) (hour/ns) -72: Performance: 170.455 0.141 -72: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) +72: Performance: 207.197 0.116 +72: [ OK ] BondedInteractionsTest.NormalAngleWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 2129395518 +72: Setting the LD random seed to 1467938175 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288842,9 +288815,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288861,21 +288834,28 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 17 % of the run time was spent in domain decomposition, -72: 16 % of the run time was spent in pair search, +72: NOTE: 21 % of the run time was spent in domain decomposition, +72: 18 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.001 377.7 +72: Time: 0.002 0.000 381.2 72: (ns/day) (hour/ns) -72: Performance: 170.696 0.141 -72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (8 ms) +72: Performance: 208.990 0.115 +72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (7 ms) 72: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: +72: Setting the LD random seed to -1180703753 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -288894,13 +288874,6 @@ 72: 72: 72: There were 3 NOTEs -72: Setting the LD random seed to -196118053 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -288919,22 +288892,22 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 16 % of the run time was spent in domain decomposition, -72: 13 % of the run time was spent in pair search, +72: NOTE: 20 % of the run time was spent in domain decomposition, +72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.001 379.5 +72: Time: 0.002 0.000 380.9 72: (ns/day) (hour/ns) -72: Performance: 166.539 0.144 -72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (8 ms) +72: Performance: 206.371 0.116 +72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (6 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -1549025483 +72: Setting the LD random seed to -787973 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288958,9 +288931,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -288977,24 +288950,19 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 15 % of the run time was spent in domain decomposition, -72: 15 % of the run time was spent in pair search, +72: NOTE: 21 % of the run time was spent in domain decomposition, +72: 17 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.002 0.001 380.9 +72: Time: 0.002 0.000 382.0 72: (ns/day) (hour/ns) -72: Performance: 161.312 0.149 -72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (8 ms) -72: [----------] 6 tests from BondedInteractionsTest (52 ms total) +72: Performance: 206.961 0.116 +72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (7 ms) +72: [----------] 6 tests from BondedInteractionsTest (43 ms total) 72: 72: [----------] 2 tests from BoxDeformationTest 72: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin -72: Setting the LD random seed to 1610350461 -72: -72: Generated 1 of the 1 non-bonded parameter combinations -72: -72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -289009,14 +288977,8 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: 72: Number of degrees of freedom in T-Coupling group rest is 33.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -72: Setting gen_seed to 2061362011 -72: -72: Velocities were taken from a Maxwell distribution at 0 K -72: -72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -289032,15 +288994,31 @@ 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). 72: starting mdrun 'Argon' 72: 0 steps, 0.0 ps. +72: Setting the LD random seed to 765385215 +72: +72: Generated 1 of the 1 non-bonded parameter combinations +72: +72: Excluding 1 bonded neighbours molecule type 'Argon' +72: +72: Setting gen_seed to 1944708351 +72: +72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data +72: +72: NOTE: 15 % of the run time was spent in domain decomposition, +72: 33 % of the run time was spent in pair search, +72: you might want to increase nstlist (this has no effect on accuracy) +72: +72: NOTE: 17 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.005 0.003 210.6 +72: Time: 0.001 0.000 320.6 72: (ns/day) (hour/ns) -72: Performance: 67.346 0.356 +72: Performance: 374.368 0.064 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (13 ms) -72: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances -72: +72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 @@ -289049,7 +289027,9 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -4204321 +72: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) +72: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances +72: Setting the LD random seed to -65569 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289090,21 +289070,18 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 6.1%. -72: The balanceable part of the MD step is 27%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.6%. +72: Average load imbalance: 4.1%. +72: The balanceable part of the MD step is 47%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.9%. 72: 72: -72: NOTE: 9 % of the run time was spent communicating energies, -72: you might want to increase some nst* mdp options -72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.272 0.068 398.8 +72: Time: 0.094 0.024 398.5 72: (ns/day) (hour/ns) -72: Performance: 53.236 0.451 +72: Performance: 153.844 0.156 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (493 ms) -72: [----------] 2 tests from BoxDeformationTest (511 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (295 ms) +72: [----------] 2 tests from BoxDeformationTest (302 ms total) 72: 72: [----------] 1 test from PositionRestraintCommTest 72: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -289118,7 +289095,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -185730369 +72: Setting the LD random seed to -1482720737 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -289171,11 +289148,11 @@ 72: equilibrate a macro-molecule, the artifacts are usually negligible. 72: 72: -72: This run will generate roughly 1 Mb of data -72: 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: This run will generate roughly 1 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 @@ -289193,16 +289170,16 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 42 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 1.687 0.422 399.8 +72: Time: 5.131 1.283 400.0 72: (ns/day) (hour/ns) -72: Performance: 4.505 5.328 +72: Performance: 1.482 16.199 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (924 ms) -72: [----------] 1 test from PositionRestraintCommTest (924 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (1602 ms) +72: [----------] 1 test from PositionRestraintCommTest (1602 ms total) 72: 72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -289211,18 +289188,23 @@ 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -676331665 -72: Generating 1-4 interactions: fudge = 0.5 +72: Setting the LD random seed to -306975901 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: +72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' +72: +72: turning H bonds into constraints... 72: 72: NOTE 2 [file ala.top, line 256]: 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -289234,17 +289216,6 @@ 72: 72: 72: There were 3 NOTEs -72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -72: Can not increase nstlist because an NVE ensemble is used -72: Using 2 MPI processes -72: Using 2 OpenMP threads per MPI process -72: -72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -72: -72: turning H bonds into constraints... -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' 72: 72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 72: Calculating fourier grid dimensions for X Y Z @@ -289253,6 +289224,12 @@ 72: Estimate for the relative computational load of the PME mesh part: 0.94 72: 72: This run will generate roughly 0 Mb of data +72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +72: Can not increase nstlist because an NVE ensemble is used +72: Using 2 MPI processes +72: Using 2 OpenMP threads per MPI process +72: 72: 72: NOTE: The number of threads is not equal to the number of (logical) cpus 72: and the -pin option is set to auto: will not pin threads to cpus. @@ -289263,19 +289240,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.757 0.189 399.7 +72: Time: 0.072 0.018 397.8 72: (ns/day) (hour/ns) -72: Performance: 2.281 10.522 +72: Performance: 23.779 1.009 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -337711877 +72: Setting the LD random seed to -335874055 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289292,14 +289269,6 @@ 72: 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' -72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: Estimate for the relative computational load of the PME mesh part: 0.94 -72: -72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -289311,6 +289280,14 @@ 72: 72: 72: There were 3 NOTEs +72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: +72: Estimate for the relative computational load of the PME mesh part: 0.94 +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289327,20 +289304,20 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 43 % of the run time was spent communicating energies, +72: NOTE: 42 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.036 0.009 393.6 +72: Time: 0.033 0.008 395.0 72: (ns/day) (hour/ns) -72: Performance: 47.820 0.502 +72: Performance: 52.321 0.459 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: trr version: GMX_trn_file (single precision) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -289348,14 +289325,14 @@ 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (781 ms) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (379 ms) 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 1970793903 +72: Setting the LD random seed to -277057825 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -289366,12 +289343,12 @@ 72: 72: turning H bonds into constraints... 72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' -72: 72: NOTE 2 [file ala.top, line 256]: 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -289407,22 +289384,22 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 39 % of the run time was spent communicating energies, +72: NOTE: 43 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.032 0.008 393.1 +72: Time: 0.039 0.010 395.6 72: (ns/day) (hour/ns) -72: Performance: 52.420 0.458 +72: Performance: 43.620 0.550 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -312612995 +72: Setting the LD random seed to -536925722 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: @@ -289439,6 +289416,14 @@ 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: +72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +72: Calculating fourier grid dimensions for X Y Z +72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +72: +72: Estimate for the relative computational load of the PME mesh part: 0.94 +72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: The optimal PME mesh load for parallel simulations is below 0.5 72: and for highly parallel simulations between 0.25 and 0.33, @@ -289447,14 +289432,6 @@ 72: 72: 72: There were 3 NOTEs -72: -72: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -72: Calculating fourier grid dimensions for X Y Z -72: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -72: -72: Estimate for the relative computational load of the PME mesh part: 0.94 -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. @@ -289473,13 +289450,13 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 42 % of the run time was spent communicating energies, +72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.038 0.010 394.3 +72: Time: 0.035 0.009 395.0 72: (ns/day) (hour/ns) -72: Performance: 45.373 0.529 +72: Performance: 49.273 0.487 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 @@ -289492,8 +289469,8 @@ 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (55 ms) -72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (837 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (48 ms) +72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (427 ms total) 72: 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -289502,7 +289479,8 @@ 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 2147280636 +72: Setting the LD random seed to -622889025 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -289511,7 +289489,6 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: turning H bonds into constraints... -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro' 72: Pull group 1 'FirstWaterMolecule' has 3 atoms @@ -289541,29 +289518,20 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 47 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.054 0.014 396.8 +72: Time: 0.039 0.010 395.3 72: (ns/day) (hour/ns) -72: Performance: 31.615 0.759 +72: Performance: 43.462 0.552 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -272728193 +72: Setting the LD random seed to -1208271089 72: Generating 1-4 interactions: fudge = 0.5 -72: Pull group 1 'FirstWaterMolecule' has 3 atoms -72: Pull group 2 'SecondWaterMolecule' has 3 atoms -72: Number of degrees of freedom in T-Coupling group rest is 9.00 -72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -72: Pull group natoms pbc atom distance at start reference at t=0 -72: 1 3 2 -72: 2 3 5 1.112 nm 1.000 nm -72: -72: There was 1 NOTE 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -289574,6 +289542,15 @@ 72: turning H bonds into constraints... 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro' +72: Pull group 1 'FirstWaterMolecule' has 3 atoms +72: Pull group 2 'SecondWaterMolecule' has 3 atoms +72: Number of degrees of freedom in T-Coupling group rest is 9.00 +72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +72: Pull group natoms pbc atom distance at start reference at t=0 +72: 1 3 2 +72: 2 3 5 1.112 nm 1.000 nm +72: +72: There was 1 NOTE 72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -289598,27 +289575,27 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.043 0.011 395.7 +72: Time: 0.045 0.011 395.8 72: (ns/day) (hour/ns) -72: Performance: 39.445 0.608 -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Performance: 38.025 0.631 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (46 ms) -72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (46 ms total) +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (38 ms) +72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (38 ms total) 72: 72: [----------] 12 tests from FreezeWorks/FreezeGroupTest 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -289696,23 +289673,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.9%. -72: The balanceable part of the MD step is 49%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.4%. +72: Average load imbalance: 2.7%. +72: The balanceable part of the MD step is 46%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 1.2%. 72: 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.221 0.055 399.3 +72: Time: 0.031 0.008 394.4 72: (ns/day) (hour/ns) -72: Performance: 14.032 1.710 +72: Performance: 98.421 0.244 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (70 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (23 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -289724,8 +289701,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 2145 of the 2145 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 +72: Generated 2145 of the 2145 non-bonded parameter combinations 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -289753,16 +289730,6 @@ 72: determining the Verlet buffer size 72: 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -72: -72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289772,6 +289739,16 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K +72: +72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289791,24 +289768,20 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 4.0%. -72: The balanceable part of the MD step is 44%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 1.8%. +72: Average load imbalance: 0.2%. +72: The balanceable part of the MD step is 43%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.1%. 72: 72: -72: NOTE: 42 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.028 0.007 395.0 +72: Time: 0.032 0.008 394.8 72: (ns/day) (hour/ns) -72: Performance: 108.063 0.222 -72: -72: +72: Performance: 95.738 0.251 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (23 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -289819,10 +289792,11 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 2145 of the 2145 non-bonded parameter combinations 72: -72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (23 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 +72: Generating 1-4 interactions: fudge = 0.5 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -289843,6 +289817,19 @@ 72: determining the Verlet buffer size 72: 72: +72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: +72: You are using a plain Coulomb cut-off, which might produce artifacts. +72: You might want to consider using PME electrostatics. +72: +72: +72: +72: There were 5 NOTEs +72: +72: There was 1 WARNING +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: 72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 72: 72: turning H bonds into constraints... @@ -289858,16 +289845,6 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data -72: -72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: -72: You are using a plain Coulomb cut-off, which might produce artifacts. -72: You might want to consider using PME electrostatics. -72: -72: -72: -72: There were 5 NOTEs -72: -72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -289887,23 +289864,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 4.7%. -72: The balanceable part of the MD step is 45%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.1%. +72: Average load imbalance: 5.6%. +72: The balanceable part of the MD step is 47%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 2.6%. 72: 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.026 0.007 397.0 +72: Time: 0.033 0.008 394.5 72: (ns/day) (hour/ns) -72: Performance: 118.114 0.203 +72: Performance: 92.485 0.260 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (18 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (24 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -289916,15 +289893,6 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -289944,6 +289912,15 @@ 72: NVE simulation: will use the initial temperature of 246.451 K for 72: determining the Verlet buffer size 72: +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: @@ -289983,24 +289960,35 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 4.4%. -72: The balanceable part of the MD step is 50%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.2%. +72: Average load imbalance: 0.4%. +72: The balanceable part of the MD step is 47%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.2%. 72: 72: -72: NOTE: 48 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.089 0.022 398.9 +72: Time: 0.031 0.008 391.2 72: (ns/day) (hour/ns) -72: Performance: 34.850 0.689 +72: Performance: 99.324 0.242 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (34 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (24 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 +72: Generated 2145 of the 2145 non-bonded parameter combinations +72: +72: Generated 2145 of the 2145 1-4 parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +72: +72: turning H bonds into constraints... +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' +72: +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -290012,15 +290000,6 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 -72: Generated 2145 of the 2145 non-bonded parameter combinations -72: -72: Generated 2145 of the 2145 1-4 parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -72: -72: turning H bonds into constraints... -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal @@ -290040,8 +290019,6 @@ 72: determining the Verlet buffer size 72: 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K -72: 72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm @@ -290078,23 +290055,23 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 6.9%. -72: The balanceable part of the MD step is 50%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.5%. +72: Average load imbalance: 1.4%. +72: The balanceable part of the MD step is 49%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.7%. 72: 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.025 0.006 395.6 +72: Time: 0.032 0.008 393.8 72: (ns/day) (hour/ns) -72: Performance: 122.417 0.196 +72: Performance: 96.632 0.248 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (18 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (24 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 @@ -290108,8 +290085,8 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations +72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2145 of the 2145 1-4 parameter combinations 72: @@ -290140,6 +290117,8 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290149,8 +290128,6 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -290168,20 +290145,16 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 42 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.030 0.008 395.8 +72: Time: 0.033 0.008 397.6 72: (ns/day) (hour/ns) -72: Performance: 101.826 0.236 +72: Performance: 93.386 0.257 72: 72: 72: -72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (25 ms) -72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 -72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -290191,6 +290164,10 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: +72: +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (28 ms) +72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 72: Generating 1-4 interactions: fudge = 0.5 72: Generated 2145 of the 2145 non-bonded parameter combinations 72: @@ -290251,18 +290228,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 41 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.028 0.007 397.1 +72: Time: 0.030 0.008 397.4 72: (ns/day) (hour/ns) -72: Performance: 112.058 0.214 +72: Performance: 103.431 0.232 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (25 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (23 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -290306,6 +290283,8 @@ 72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290315,8 +290294,6 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING -72: -72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 @@ -290334,13 +290311,13 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 40 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.023 0.006 397.1 +72: Time: 0.031 0.008 397.6 72: (ns/day) (hour/ns) -72: Performance: 135.071 0.178 +72: Performance: 99.877 0.240 72: 72: 72: @@ -290381,12 +290358,6 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: -72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290397,6 +290368,12 @@ 72: 72: There was 1 WARNING 72: +72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: 72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -290415,18 +290392,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.031 0.008 397.4 +72: Time: 0.030 0.008 397.2 72: (ns/day) (hour/ns) -72: Performance: 100.824 0.238 +72: Performance: 103.405 0.232 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (37 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (36 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -290468,6 +290445,10 @@ 72: 72: 72: +72: There were 4 NOTEs +72: +72: There was 1 WARNING +72: 72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm @@ -290475,10 +290456,6 @@ 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 4 NOTEs -72: -72: There was 1 WARNING 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 @@ -290496,18 +290473,18 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 42 % of the run time was spent communicating energies, +72: NOTE: 46 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.025 0.006 396.8 +72: Time: 0.033 0.008 397.6 72: (ns/day) (hour/ns) -72: Performance: 125.568 0.191 +72: Performance: 92.913 0.258 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (39 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (37 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -290543,11 +290520,6 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: -72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -72: -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -290557,6 +290529,11 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +72: 72: Note that mdrun will redetermine rlist based on the actual pair-list setup 72: 72: This run will generate roughly 0 Mb of data @@ -290577,19 +290554,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 41 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.022 0.006 397.0 +72: Time: 0.028 0.007 397.1 72: (ns/day) (hour/ns) -72: Performance: 139.219 0.172 +72: Performance: 109.693 0.219 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (35 ms) -72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (352 ms total) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) +72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (305 ms total) 72: 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -290615,11 +290592,9 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -278929666 +72: Setting gen_seed to -1610616863 72: 72: Velocities were taken from a Maxwell distribution at 0 K -72: -72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -290628,6 +290603,8 @@ 72: Net Acceleration in Z direction, will not be corrected 72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -290647,21 +290624,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 7.1%. -72: The balanceable part of the MD step is 45%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.2%. +72: Average load imbalance: 7.7%. +72: The balanceable part of the MD step is 43%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.3%. 72: 72: -72: NOTE: 44 % of the run time was spent communicating energies, +72: NOTE: 48 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.028 0.007 395.1 +72: Time: 0.082 0.021 398.1 72: (ns/day) (hour/ns) -72: Performance: 223.080 0.108 +72: Performance: 75.817 0.317 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (15 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (29 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -290678,24 +290655,13 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Generated 3 of the 3 1-4 parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 -72: -72: Excluding 2 bonded neighbours molecule type 'SOL' -72: -72: Setting gen_seed to -555750954 -72: -72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected 72: Net Acceleration in Y direction, will not be corrected 72: Net Acceleration in Z direction, will not be corrected 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -290708,6 +290674,17 @@ 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Generated 3 of the 3 1-4 parameter combinations +72: +72: Excluding 2 bonded neighbours molecule type 'SOL' +72: +72: Setting gen_seed to 1560264030 +72: +72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data 72: starting mdrun 'spc2' 72: 8 steps, 0.0 ps. 72: @@ -290716,21 +290693,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.7%. -72: The balanceable part of the MD step is 46%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.3%. +72: Average load imbalance: 7.9%. +72: The balanceable part of the MD step is 44%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.4%. 72: 72: -72: NOTE: 43 % of the run time was spent communicating energies, +72: NOTE: 45 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.024 0.006 391.0 +72: Time: 0.033 0.008 397.1 72: (ns/day) (hour/ns) -72: Performance: 248.983 0.096 +72: Performance: 188.662 0.127 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (14 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (15 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -290747,14 +290724,14 @@ 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: +72: Generating 1-4 interactions: fudge = 0.5 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations -72: Generating 1-4 interactions: fudge = 0.5 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -228103201 +72: Setting gen_seed to -104886342 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -290786,21 +290763,21 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.9%. -72: The balanceable part of the MD step is 51%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.5%. +72: Average load imbalance: 9.1%. +72: The balanceable part of the MD step is 49%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 4.5%. 72: 72: -72: NOTE: 49 % of the run time was spent communicating energies, +72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.296 0.074 399.5 +72: Time: 0.030 0.007 395.3 72: (ns/day) (hour/ns) -72: Performance: 20.999 1.143 +72: Performance: 207.844 0.115 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (83 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (13 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -290818,24 +290795,24 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 +72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +72: Net Acceleration in X direction, will not be corrected +72: Net Acceleration in Y direction, will not be corrected +72: Net Acceleration in Z direction, will not be corrected +72: +72: There were 3 NOTEs 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -614007329 +72: Setting gen_seed to -100754433 72: 72: Velocities were taken from a Maxwell distribution at 0 K -72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -72: Net Acceleration in X direction, will not be corrected -72: Net Acceleration in Y direction, will not be corrected -72: Net Acceleration in Z direction, will not be corrected 72: 72: This run will generate roughly 0 Mb of data -72: -72: There were 3 NOTEs 72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -290855,29 +290832,29 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 1.2%. -72: The balanceable part of the MD step is 50%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.6%. +72: Average load imbalance: 7.3%. +72: The balanceable part of the MD step is 42%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.1%. 72: 72: -72: NOTE: 50 % of the run time was spent communicating energies, +72: NOTE: 44 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.526 0.132 399.7 +72: Time: 0.030 0.007 394.9 72: (ns/day) (hour/ns) -72: Performance: 11.815 2.031 +72: Performance: 207.424 0.116 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (139 ms) -72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (254 ms total) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (13 ms) +72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (71 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 29 tests from 8 test suites ran. (4267 ms total) +72: [==========] 29 tests from 8 test suites ran. (5085 ms total) 72: [ PASSED ] 28 tests. 72: [ SKIPPED ] 1 test, listed below: 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 4.92 sec +72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 5.47 sec test 73 Start 73: MdrunSingleRankAlgorithmsTests @@ -290920,7 +290897,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Alanine dipeptide in vacuo' 73: 200 steps, 0.4 ps. -73: Setting the LD random seed to 931911095 +73: Setting the LD random seed to -524607 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290955,11 +290932,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.044 0.022 199.1 +73: Time: 0.031 0.016 198.9 73: (ns/day) (hour/ns) -73: Performance: 1555.363 0.015 -73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (62 ms) -73: [----------] 1 test from DispersionCorrectionTest (62 ms total) +73: Performance: 2211.259 0.011 +73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (45 ms) +73: [----------] 1 test from DispersionCorrectionTest (45 ms total) 73: 73: [----------] 1 test from OriresTest 73: [ RUN ] OriresTest.OriresCanRun @@ -290987,7 +290964,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 73: 10 steps, 0.0 ps. -73: Setting the LD random seed to -52612228 +73: Setting the LD random seed to -1093246977 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -291016,11 +290993,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 1.292 0.646 200.0 +73: Time: 0.029 0.015 199.0 73: (ns/day) (hour/ns) -73: Performance: 2.943 8.155 -73: [ OK ] OriresTest.OriresCanRun (1101 ms) -73: [----------] 1 test from OriresTest (1101 ms total) +73: Performance: 130.618 0.184 +73: [ OK ] OriresTest.OriresCanRun (313 ms) +73: [----------] 1 test from OriresTest (313 ms total) 73: 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -291053,7 +291030,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -17039457 +73: Setting the LD random seed to 1946154748 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291074,13 +291051,13 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.188 0.094 199.8 +73: Time: 0.027 0.014 198.5 73: (ns/day) (hour/ns) -73: Performance: 48.142 0.499 +73: Performance: 333.737 0.072 73: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 73: -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (812 ms) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (614 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 73: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 73: The supported numbers are > 1. @@ -291125,7 +291102,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -278659073 +73: Setting the LD random seed to -30933521 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -291144,18 +291121,18 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.076 0.039 193.8 +73: Time: 0.031 0.016 199.2 73: (ns/day) (hour/ns) -73: Performance: 115.790 0.207 +73: Performance: 291.282 0.082 73: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (248 ms) -73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (1060 ms total) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (225 ms) +73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (840 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 5 tests from 3 test suites ran. (2394 ms total) +73: [==========] 5 tests from 3 test suites ran. (1627 ms total) 73: [ PASSED ] 5 tests. -73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 2.63 sec +73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 1.91 sec test 74 Start 74: Minimize1RankTests @@ -291227,7 +291204,7 @@ 74: Maximum force = 1.8629750e+02 on atom 13 74: Norm of force = 8.7721970e+01 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (302 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (250 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291293,7 +291270,7 @@ 74: Maximum force = 4.2727301e+02 on atom 13 74: Norm of force = 1.8452934e+02 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (254 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (221 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291323,6 +291300,8 @@ 74: 74: 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291332,8 +291311,6 @@ 74: 74: 74: There were 4 NOTEs -74: -74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291379,11 +291356,11 @@ 74: 74: Excluding 3 bonded neighbours molecule type 'Glycine' 74: +74: turning H bonds into constraints... +74: 74: NOTE 3 [file glycine_vacuo.top, line 12]: 74: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 74: -74: -74: turning H bonds into constraints... 74: Number of degrees of freedom in T-Coupling group System is 22.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: @@ -291393,8 +291370,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291404,6 +291379,8 @@ 74: 74: 74: There were 5 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291432,7 +291409,7 @@ 74: Maximum force = 7.4208867e+03 on atom 9 74: Norm of force = 3.5693011e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (80 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (56 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291445,8 +291422,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 2145 of the 2145 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 0.5 +74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: @@ -291476,8 +291453,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291487,6 +291462,8 @@ 74: 74: 74: There were 5 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -291514,7 +291491,7 @@ 74: Maximum force = 4.5704999e+02 on atom 17 74: Norm of force = 1.8327331e+02 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (16 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291527,8 +291504,8 @@ 74: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 74: setting nstcomm equal to nstcalcenergy for less overhead 74: -74: Generated 2145 of the 2145 non-bonded parameter combinations 74: Generating 1-4 interactions: fudge = 0.5 +74: Generated 2145 of the 2145 non-bonded parameter combinations 74: 74: Generated 2145 of the 2145 1-4 parameter combinations 74: @@ -291536,8 +291513,6 @@ 74: 74: turning all bonds into constraints... 74: -74: Cleaning up constraints and constant bonded interactions with virtual sites -74: 74: NOTE 3 [file unknown]: 74: You are using constraints on all bonds, whereas the forcefield has been 74: parametrized only with constraints involving hydrogen atoms. We suggest @@ -291548,12 +291523,13 @@ 74: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 74: 74: +74: Cleaning up constraints and constant bonded interactions with virtual sites +74: 74: Removed 18 Angles with virtual sites, 21 left 74: 74: Removed 10 Proper Dih.s with virtual sites, 44 left 74: 74: Converted 15 Constraints with virtual sites to connections, 7 left -74: 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: @@ -291562,7 +291538,6 @@ 74: You might want to consider using PME electrostatics. 74: 74: -74: This run will generate roughly 0 Mb of data 74: 74: NOTE 6 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: COM removal frequency is set to (4). @@ -291573,6 +291548,8 @@ 74: 74: 74: There were 6 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -291603,8 +291580,8 @@ 74: Maximum force = 2.1831544e+02 on atom 17 74: Norm of force = 7.9209568e+01 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (19 ms) -74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (730 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) +74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (606 ms total) 74: 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -291624,8 +291601,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291635,6 +291610,8 @@ 74: 74: 74: There were 3 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291657,7 +291634,7 @@ 74: Maximum force = 4.0132279e+00 on atom 1 74: Norm of force = 1.6383933e+00 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (8 ms) +74: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (7 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291675,8 +291652,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291686,6 +291661,8 @@ 74: 74: 74: There were 3 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291711,7 +291688,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (8 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291733,7 +291710,6 @@ 74: Excluding 1 bonded neighbours molecule type 'Argon' 74: Number of degrees of freedom in T-Coupling group System is 33.00 74: -74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291745,6 +291721,7 @@ 74: There were 3 NOTEs 74: 74: There was 1 WARNING +74: 74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -291773,7 +291750,7 @@ 74: Maximum force = 2.5781672e+00 on atom 1 74: Norm of force = 1.0525324e+00 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (8 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (7 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291797,9 +291774,7 @@ 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You mi -74: This run will generate roughly 0 Mb of data -74: ght want to consider using PME electrostatics. +74: You might want to consider using PME electrostatics. 74: 74: 74: @@ -291812,6 +291787,8 @@ 74: 74: 74: There were 4 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291837,7 +291814,7 @@ 74: Maximum force = 9.9704248e+03 on atom 9 74: Norm of force = 4.6227543e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (78 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (84 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291865,8 +291842,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291876,6 +291851,8 @@ 74: 74: 74: There were 4 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291904,7 +291881,7 @@ 74: Maximum force = 7.5018242e+03 on atom 9 74: Norm of force = 3.6139019e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (390 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (66 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291936,8 +291913,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -291949,6 +291924,8 @@ 74: There were 4 NOTEs 74: 74: There was 1 WARNING +74: +74: This run will generate roughly 0 Mb of data 74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Using 1 MPI process @@ -291987,13 +291964,13 @@ 74: Maximum force = 1.2685490e+04 on atom 10 74: Norm of force = 6.0643616e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (138 ms) -74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (634 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms) +74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (227 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 12 tests from 2 test suites ran. (1466 ms total) +74: [==========] 12 tests from 2 test suites ran. (1230 ms total) 74: [ PASSED ] 12 tests. -74/96 Test #74: Minimize1RankTests ........................... Passed 1.76 sec +74/96 Test #74: Minimize1RankTests ........................... Passed 1.58 sec test 75 Start 75: Minimize2RankTests @@ -292015,8 +291992,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generating 1-4 interactions: fudge = 0.5 75: Generated 330891 of the 330891 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 330891 of the 330891 1-4 parameter combinations 75: @@ -292029,8 +292006,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292040,6 +292015,8 @@ 75: 75: 75: There were 4 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Using 2 MPI processes @@ -292065,7 +292042,7 @@ 75: Maximum force = 1.8629601e+02 on atom 13 75: Norm of force = 8.7721907e+01 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (642 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (248 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292131,7 +292108,7 @@ 75: Maximum force = 4.2726111e+02 on atom 13 75: Norm of force = 1.8452509e+02 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (535 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (220 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292152,8 +292129,6 @@ 75: Excluding 3 bonded neighbours molecule type 'Glycine' 75: 75: turning H bonds into constraints... -75: -75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 22.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: @@ -292172,6 +292147,8 @@ 75: 75: 75: There were 4 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Using 2 MPI processes @@ -292197,7 +292174,7 @@ 75: Maximum force = 9.9988643e+03 on atom 9 75: Norm of force = 4.6166993e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (458 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (549 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292231,8 +292208,8 @@ 75: 75: 75: -75: 75: This run will generate roughly 0 Mb of data +75: 75: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292270,7 +292247,7 @@ 75: Maximum force = 7.4208867e+03 on atom 9 75: Norm of force = 3.5692995e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (212 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -292283,8 +292260,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 2145 of the 2145 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 +75: Generated 2145 of the 2145 non-bonded parameter combinations 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: @@ -292352,7 +292329,7 @@ 75: Maximum force = 4.5703549e+02 on atom 17 75: Norm of force = 1.8327631e+02 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (154 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292365,8 +292342,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 2145 of the 2145 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 +75: Generated 2145 of the 2145 non-bonded parameter combinations 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: @@ -292400,6 +292377,8 @@ 75: 75: 75: +75: This run will generate roughly 0 Mb of data +75: 75: NOTE 6 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292409,8 +292388,6 @@ 75: 75: 75: There were 6 NOTEs -75: -75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used @@ -292441,8 +292418,8 @@ 75: Maximum force = 2.1831662e+02 on atom 17 75: Norm of force = 7.9213110e+01 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (486 ms) -75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (2493 ms total) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) +75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1096 ms total) 75: 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -292462,8 +292439,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292473,6 +292448,8 @@ 75: 75: 75: There were 3 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Using 2 MPI processes @@ -292495,7 +292472,7 @@ 75: Maximum force = 4.0132279e+00 on atom 3 75: Norm of force = 1.6383933e+00 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (132 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (7 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292508,6 +292485,9 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: +75: Generated 1 of the 1 non-bonded parameter combinations +75: +75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -292519,14 +292499,11 @@ 75: 75: 75: There were 3 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Using 2 MPI processes -75: Generated 1 of the 1 non-bonded parameter combinations -75: -75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: This run will generate roughly 0 Mb of data 75: Using 2 OpenMP threads per MPI process 75: 75: @@ -292549,7 +292526,7 @@ 75: Maximum force = 2.5781672e+00 on atom 3 75: Norm of force = 1.0525324e+00 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (28 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (7 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -292575,8 +292552,6 @@ 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. 75: Note that this will require additional global communication steps, -75: -75: This run will generate roughly 0 Mb of data 75: which will reduce performance when using multiple ranks. 75: Consider setting nstcomm to a multiple of 100. 75: @@ -292584,7 +292559,9 @@ 75: There were 3 NOTEs 75: 75: There was 1 WARNING -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (7 ms) +75: +75: This run will generate roughly 0 Mb of data +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -292648,7 +292625,7 @@ 75: Maximum force = 9.9704229e+03 on atom 9 75: Norm of force = 4.6227558e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (181 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (78 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -292676,8 +292653,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292687,6 +292662,8 @@ 75: 75: 75: There were 4 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Using 2 MPI processes @@ -292715,7 +292692,7 @@ 75: Maximum force = 7.5018237e+03 on atom 9 75: Norm of force = 3.6139019e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (120 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (54 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -292747,8 +292724,6 @@ 75: 75: 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -292760,13 +292735,15 @@ 75: There were 4 NOTEs 75: 75: There was 1 WARNING -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (101 ms) -75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (580 ms total) +75: +75: This run will generate roughly 0 Mb of data +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (50 ms) +75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (202 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 12 tests from 2 test suites ran. (3242 ms total) +75: [==========] 12 tests from 2 test suites ran. (1585 ms total) 75: [ PASSED ] 12 tests. -75/96 Test #75: Minimize2RankTests ........................... Passed 3.62 sec +75/96 Test #75: Minimize2RankTests ........................... Passed 1.92 sec test 76 Start 76: MdrunNonIntegratorTests @@ -292787,9 +292764,9 @@ 76: 76: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 76: total useful -76: Ewald all geom. 4xM 28.337 28.3373 0.0420 0.0222 -76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (46 ms) -76: [----------] 1 test from NonbondedBenchTest (46 ms total) +76: Ewald all geom. 4xM 10.530 10.5296 0.1130 0.0598 +76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (16 ms) +76: [----------] 1 test from NonbondedBenchTest (16 ms total) 76: 76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -292843,9 +292820,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.202 0.101 199.6 +76: Time: 0.016 0.008 198.8 76: (ns/day) (hour/ns) -76: Performance: 14.551 1.649 +76: Performance: 187.474 0.128 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -292862,15 +292839,18 @@ 76: trr version: GMX_trn_file (single precision) 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 20 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.003 197.1 +76: Time: 0.001 0.001 193.9 76: (ns/day) (hour/ns) -76: Performance: 511.125 0.047 +76: Performance: 2167.697 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (143 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (17 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -292921,13 +292901,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 33 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.167 0.083 199.9 +76: Time: 0.015 0.007 199.2 76: (ns/day) (hour/ns) -76: Performance: 17.620 1.362 +76: Performance: 198.103 0.121 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -292943,18 +292920,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 36 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.008 0.004 197.8 +76: Time: 0.001 0.001 193.3 76: (ns/day) (hour/ns) -76: Performance: 350.153 0.069 +76: Performance: 2313.404 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (127 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (16 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -293000,9 +292977,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.015 0.008 198.2 +76: Time: 0.015 0.008 198.8 76: (ns/day) (hour/ns) -76: Performance: 188.495 0.127 +76: Performance: 192.796 0.124 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 @@ -293019,18 +292996,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 195.5 +76: Time: 0.001 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 1151.728 0.021 +76: Performance: 2349.578 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (27 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (17 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -293078,9 +293055,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.021 0.010 198.7 +76: Time: 0.016 0.008 198.9 76: (ns/day) (hour/ns) -76: Performance: 141.607 0.169 +76: Performance: 181.895 0.132 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -293097,18 +293074,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.5 +76: Time: 0.001 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 2173.049 0.011 +76: Performance: 2347.787 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (43 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (17 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -293169,9 +293146,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.043 0.022 199.2 +76: Time: 0.018 0.009 198.9 76: (ns/day) (hour/ns) -76: Performance: 68.252 0.352 +76: Performance: 160.662 0.149 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293187,18 +293164,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.3 +76: Time: 0.001 0.001 193.1 76: (ns/day) (hour/ns) -76: Performance: 1679.093 0.014 +76: Performance: 2275.801 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (386 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (271 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -293259,9 +293236,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.861 1.431 200.0 +76: Time: 0.024 0.012 199.2 76: (ns/day) (hour/ns) -76: Performance: 1.027 23.377 +76: Performance: 122.219 0.196 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293277,18 +293254,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 192.2 +76: Time: 0.001 0.001 192.8 76: (ns/day) (hour/ns) -76: Performance: 2179.969 0.011 +76: Performance: 2343.322 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (1804 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (234 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -293343,9 +293320,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.039 0.020 199.0 +76: Time: 0.018 0.009 198.7 76: (ns/day) (hour/ns) -76: Performance: 74.315 0.323 +76: Performance: 165.341 0.145 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 @@ -293362,18 +293339,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 10 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 196.0 +76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 800.493 0.030 +76: Performance: 2169.223 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (397 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (236 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -293430,9 +293407,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.059 0.029 199.5 +76: Time: 0.019 0.010 198.8 76: (ns/day) (hour/ns) -76: Performance: 49.881 0.481 +76: Performance: 151.429 0.158 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -293449,18 +293426,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 11 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.002 196.1 +76: Time: 0.001 0.001 193.4 76: (ns/day) (hour/ns) -76: Performance: 630.756 0.038 +76: Performance: 2178.428 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (346 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (236 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -293546,9 +293523,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.062 0.031 199.2 +76: Time: 0.018 0.009 198.3 76: (ns/day) (hour/ns) -76: Performance: 46.973 0.511 +76: Performance: 160.340 0.150 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293566,18 +293543,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.2 +76: Time: 0.002 0.001 195.1 76: (ns/day) (hour/ns) -76: Performance: 1253.937 0.019 +76: Performance: 1459.856 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (75 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (25 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -293663,9 +293640,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.029 0.015 198.6 +76: Time: 0.018 0.009 198.4 76: (ns/day) (hour/ns) -76: Performance: 100.319 0.239 +76: Performance: 157.661 0.152 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -293683,18 +293660,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.5 +76: Time: 0.002 0.001 194.7 76: (ns/day) (hour/ns) -76: Performance: 945.021 0.025 +76: Performance: 1479.845 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (60 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (26 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -293773,9 +293750,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.192 0.096 199.8 +76: Time: 0.198 0.099 199.8 76: (ns/day) (hour/ns) -76: Performance: 15.256 1.573 +76: Performance: 14.845 1.617 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 @@ -293794,18 +293771,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.1 +76: Time: 0.002 0.001 193.1 76: (ns/day) (hour/ns) -76: Performance: 1302.727 0.018 +76: Performance: 1430.036 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (306 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (172 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -293886,9 +293863,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.305 0.153 199.9 +76: Time: 0.016 0.008 198.3 76: (ns/day) (hour/ns) -76: Performance: 9.628 2.493 +76: Performance: 180.726 0.133 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 @@ -293907,19 +293884,19 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.1 +76: Time: 0.002 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 1196.697 0.020 +76: Performance: 1480.912 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (423 ms) -76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (4146 ms total) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (45 ms) +76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1318 ms total) 76: 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -293988,13 +293965,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 15 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.056 0.028 199.1 +76: Time: 0.023 0.011 198.3 76: (ns/day) (hour/ns) -76: Performance: 51.945 0.462 +76: Performance: 128.015 0.187 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294010,18 +293984,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 46 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 190.1 +76: Time: 0.002 0.001 182.4 76: (ns/day) (hour/ns) -76: Performance: 637.017 0.038 +76: Performance: 1188.845 0.020 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (102 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (33 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -294088,13 +294062,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 27 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.055 0.028 199.0 +76: Time: 0.021 0.011 198.6 76: (ns/day) (hour/ns) -76: Performance: 53.232 0.451 +76: Performance: 136.617 0.176 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294110,15 +294081,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 19 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.011 0.005 195.5 +76: Time: 0.002 0.001 179.7 76: (ns/day) (hour/ns) -76: Performance: 271.332 0.088 +76: Performance: 1245.571 0.019 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (93 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (29 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -294186,9 +294160,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.038 0.020 190.0 +76: Time: 0.020 0.010 198.8 76: (ns/day) (hour/ns) -76: Performance: 73.667 0.326 +76: Performance: 143.899 0.167 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294204,15 +294178,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 19 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.018 0.009 196.0 +76: Time: 0.002 0.001 184.3 76: (ns/day) (hour/ns) -76: Performance: 156.611 0.153 +76: Performance: 1281.055 0.019 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (65 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -294280,9 +294257,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.028 0.014 192.9 +76: Time: 0.018 0.009 198.6 76: (ns/day) (hour/ns) -76: Performance: 102.958 0.233 +76: Performance: 159.254 0.151 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294298,18 +294275,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 183.2 +76: Time: 0.002 0.001 180.9 76: (ns/day) (hour/ns) -76: Performance: 975.240 0.025 +76: Performance: 1269.964 0.019 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (56 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (24 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -294377,9 +294354,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.020 0.010 197.9 +76: Time: 0.020 0.010 198.8 76: (ns/day) (hour/ns) -76: Performance: 147.217 0.163 +76: Performance: 149.304 0.161 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294395,18 +294372,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 184.4 +76: Time: 0.002 0.001 182.3 76: (ns/day) (hour/ns) -76: Performance: 837.948 0.029 +76: Performance: 1264.230 0.019 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (55 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (24 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -294474,9 +294451,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.030 0.015 198.5 +76: Time: 0.018 0.009 198.2 76: (ns/day) (hour/ns) -76: Performance: 96.315 0.249 +76: Performance: 161.200 0.149 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294492,18 +294469,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 185.5 +76: Time: 0.002 0.001 184.2 76: (ns/day) (hour/ns) -76: Performance: 939.975 0.026 +76: Performance: 1207.249 0.020 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (49 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (25 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -294571,9 +294548,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.044 0.023 194.2 +76: Time: 0.026 0.013 198.5 76: (ns/day) (hour/ns) -76: Performance: 65.090 0.369 +76: Performance: 112.489 0.213 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294589,15 +294566,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.006 44.6 +76: Time: 0.002 0.001 181.9 76: (ns/day) (hour/ns) -76: Performance: 234.537 0.102 +76: Performance: 1145.305 0.021 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (70 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (29 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -294664,13 +294644,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 23 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.037 0.018 198.7 +76: Time: 0.023 0.011 198.2 76: (ns/day) (hour/ns) -76: Performance: 79.742 0.301 +76: Performance: 128.028 0.187 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294686,15 +294663,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 19 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.016 0.008 196.9 +76: Time: 0.002 0.001 181.3 76: (ns/day) (hour/ns) -76: Performance: 177.544 0.135 +76: Performance: 1194.145 0.020 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (93 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (28 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -294762,9 +294742,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.041 0.021 198.9 +76: Time: 0.020 0.010 198.1 76: (ns/day) (hour/ns) -76: Performance: 70.787 0.339 +76: Performance: 149.167 0.161 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294784,14 +294764,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 188.3 +76: Time: 0.002 0.001 182.5 76: (ns/day) (hour/ns) -76: Performance: 762.922 0.031 +76: Performance: 1180.417 0.020 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (80 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -294859,9 +294839,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.032 0.016 198.6 +76: Time: 0.019 0.009 198.0 76: (ns/day) (hour/ns) -76: Performance: 92.051 0.261 +76: Performance: 155.425 0.154 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294877,18 +294857,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 185.1 +76: Time: 0.002 0.001 182.9 76: (ns/day) (hour/ns) -76: Performance: 1068.991 0.022 +76: Performance: 1153.885 0.021 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (73 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (26 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -294956,9 +294936,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.028 0.014 193.3 +76: Time: 0.022 0.011 198.7 76: (ns/day) (hour/ns) -76: Performance: 101.595 0.236 +76: Performance: 130.590 0.184 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -294974,18 +294954,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 178.8 +76: Time: 0.002 0.001 180.4 76: (ns/day) (hour/ns) -76: Performance: 1087.100 0.022 +76: Performance: 1237.564 0.019 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (61 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (27 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -295053,9 +295033,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.043 0.022 199.4 +76: Time: 0.026 0.013 199.3 76: (ns/day) (hour/ns) -76: Performance: 68.244 0.352 +76: Performance: 114.418 0.210 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295071,15 +295051,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 197.3 +76: Time: 0.002 0.001 181.4 76: (ns/day) (hour/ns) -76: Performance: 119.257 0.201 +76: Performance: 1217.990 0.020 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (71 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (29 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -295147,9 +295130,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.057 0.029 199.6 +76: Time: 0.024 0.012 199.4 76: (ns/day) (hour/ns) -76: Performance: 51.326 0.468 +76: Performance: 119.928 0.200 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295165,18 +295148,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 14 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 115.9 +76: Time: 0.002 0.001 181.8 76: (ns/day) (hour/ns) -76: Performance: 670.796 0.036 +76: Performance: 1227.699 0.020 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (74 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (30 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -295244,9 +295227,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.049 0.025 199.5 +76: Time: 1.897 0.948 200.0 76: (ns/day) (hour/ns) -76: Performance: 59.767 0.402 +76: Performance: 1.549 15.498 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295262,18 +295245,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 187.8 +76: Time: 0.002 0.001 178.1 76: (ns/day) (hour/ns) -76: Performance: 997.021 0.024 +76: Performance: 1212.000 0.020 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (65 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (965 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -295341,9 +295324,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.043 0.022 199.5 +76: Time: 0.026 0.013 199.3 76: (ns/day) (hour/ns) -76: Performance: 67.860 0.354 +76: Performance: 114.256 0.210 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295359,18 +295342,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 185.4 +76: Time: 0.002 0.001 177.9 76: (ns/day) (hour/ns) -76: Performance: 1011.426 0.024 +76: Performance: 1282.121 0.019 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (72 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (30 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -295438,9 +295421,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.058 0.029 199.6 +76: Time: 0.026 0.013 199.4 76: (ns/day) (hour/ns) -76: Performance: 50.952 0.471 +76: Performance: 110.778 0.217 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295456,18 +295439,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 185.5 +76: Time: 0.002 0.001 179.9 76: (ns/day) (hour/ns) -76: Performance: 950.562 0.025 +76: Performance: 1271.274 0.019 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (79 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (29 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -295535,9 +295518,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.052 0.026 199.5 +76: Time: 0.028 0.014 199.2 76: (ns/day) (hour/ns) -76: Performance: 56.111 0.428 +76: Performance: 104.626 0.229 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295553,18 +295536,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 182.4 +76: Time: 0.003 0.001 183.3 76: (ns/day) (hour/ns) -76: Performance: 975.086 0.025 +76: Performance: 980.830 0.024 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (61 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -295632,9 +295615,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.053 0.027 199.5 +76: Time: 0.031 0.015 199.4 76: (ns/day) (hour/ns) -76: Performance: 55.324 0.434 +76: Performance: 95.836 0.250 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295654,14 +295637,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 185.2 +76: Time: 0.002 0.001 178.0 76: (ns/day) (hour/ns) -76: Performance: 851.499 0.028 +76: Performance: 1257.777 0.019 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (66 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (32 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -295729,9 +295712,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.037 0.019 199.3 +76: Time: 0.039 0.020 199.5 76: (ns/day) (hour/ns) -76: Performance: 78.333 0.306 +76: Performance: 74.929 0.320 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295747,15 +295730,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 18 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.021 0.010 197.6 +76: Time: 0.002 0.001 180.7 76: (ns/day) (hour/ns) -76: Performance: 141.515 0.170 +76: Performance: 1161.281 0.021 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (79 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (37 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -295823,9 +295809,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.040 0.020 199.4 +76: Time: 0.029 0.014 199.2 76: (ns/day) (hour/ns) -76: Performance: 73.877 0.325 +76: Performance: 102.307 0.235 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295845,14 +295831,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.003 179.5 +76: Time: 0.003 0.001 181.2 76: (ns/day) (hour/ns) -76: Performance: 499.845 0.048 +76: Performance: 1052.733 0.023 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (62 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (34 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -295919,13 +295905,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 14 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.912 0.456 200.0 +76: Time: 0.025 0.013 199.1 76: (ns/day) (hour/ns) -76: Performance: 3.221 7.451 +76: Performance: 115.469 0.208 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -295941,18 +295924,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 59 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.466 0.234 199.1 +76: Time: 0.002 0.001 179.3 76: (ns/day) (hour/ns) -76: Performance: 6.277 3.824 +76: Performance: 1209.145 0.020 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (763 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (30 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -296019,13 +296002,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 15 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.384 0.192 199.9 +76: Time: 0.027 0.014 199.2 76: (ns/day) (hour/ns) -76: Performance: 7.656 3.135 +76: Performance: 107.447 0.223 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -296041,15 +296021,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 20 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.007 28.6 +76: Time: 0.002 0.001 177.6 76: (ns/day) (hour/ns) -76: Performance: 222.372 0.108 +76: Performance: 1205.596 0.020 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (232 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (36 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -296112,9 +296095,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.016 0.009 180.9 +76: Time: 0.023 0.011 198.2 76: (ns/day) (hour/ns) -76: Performance: 164.405 0.146 +76: Performance: 127.858 0.188 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296131,18 +296114,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 53 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.525 0.263 199.8 +76: Time: 0.003 0.001 180.2 76: (ns/day) (hour/ns) -76: Performance: 5.590 4.294 +76: Performance: 1034.525 0.023 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (370 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (37 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -296205,9 +296188,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.028 0.014 198.7 +76: Time: 0.024 0.012 198.9 76: (ns/day) (hour/ns) -76: Performance: 102.472 0.234 +76: Performance: 123.647 0.194 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296224,18 +296207,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 177.9 +76: Time: 0.002 0.001 182.2 76: (ns/day) (hour/ns) -76: Performance: 1212.000 0.020 +76: Performance: 1472.769 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (59 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (35 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -296298,9 +296281,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.033 0.017 198.9 +76: Time: 0.020 0.010 198.7 76: (ns/day) (hour/ns) -76: Performance: 88.573 0.271 +76: Performance: 144.269 0.166 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296317,18 +296300,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 18 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 186.0 +76: Time: 0.002 0.001 184.8 76: (ns/day) (hour/ns) -76: Performance: 1278.397 0.019 +76: Performance: 1498.199 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (61 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (32 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -296391,9 +296374,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.125 0.063 199.5 +76: Time: 0.021 0.010 198.7 76: (ns/day) (hour/ns) -76: Performance: 23.371 1.027 +76: Performance: 140.849 0.170 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296410,15 +296393,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 20 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.030 0.016 191.4 +76: Time: 0.002 0.001 186.4 76: (ns/day) (hour/ns) -76: Performance: 92.874 0.258 +76: Performance: 1539.379 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (153 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (32 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -296481,9 +296467,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.049 0.025 199.2 +76: Time: 0.018 0.009 198.6 76: (ns/day) (hour/ns) -76: Performance: 59.861 0.401 +76: Performance: 158.496 0.151 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296500,15 +296486,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: +76: NOTE: 20 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.010 0.005 194.9 +76: Time: 0.002 0.001 180.5 76: (ns/day) (hour/ns) -76: Performance: 273.306 0.088 +76: Performance: 1505.521 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (93 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -296571,9 +296560,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.072 0.036 199.4 +76: Time: 0.018 0.009 198.6 76: (ns/day) (hour/ns) -76: Performance: 40.520 0.592 +76: Performance: 158.281 0.152 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296590,18 +296579,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 183.7 +76: Time: 0.002 0.001 181.1 76: (ns/day) (hour/ns) -76: Performance: 1226.477 0.020 +76: Performance: 1523.391 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (98 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -296664,9 +296653,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.022 0.012 189.4 +76: Time: 0.020 0.010 198.7 76: (ns/day) (hour/ns) -76: Performance: 125.516 0.191 +76: Performance: 147.284 0.163 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296683,18 +296672,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 179.8 +76: Time: 0.002 0.001 181.9 76: (ns/day) (hour/ns) -76: Performance: 1160.406 0.021 +76: Performance: 1571.981 0.015 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (91 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -296757,9 +296746,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.031 0.016 198.7 +76: Time: 0.020 0.010 198.8 76: (ns/day) (hour/ns) -76: Performance: 93.944 0.255 +76: Performance: 143.811 0.167 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296776,18 +296765,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 178.3 +76: Time: 0.002 0.001 182.1 76: (ns/day) (hour/ns) -76: Performance: 1201.130 0.020 +76: Performance: 1581.261 0.015 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (88 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -296850,9 +296839,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 198.5 +76: Time: 0.021 0.011 198.7 76: (ns/day) (hour/ns) -76: Performance: 122.142 0.196 +76: Performance: 138.680 0.173 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296869,18 +296858,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 15 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 188.2 +76: Time: 0.002 0.001 181.1 76: (ns/day) (hour/ns) -76: Performance: 1028.995 0.023 +76: Performance: 1542.076 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (74 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (32 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -296943,9 +296932,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.032 0.017 192.0 +76: Time: 0.019 0.010 198.6 76: (ns/day) (hour/ns) -76: Performance: 87.230 0.275 +76: Performance: 150.891 0.159 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -296962,18 +296951,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 14 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 122.0 +76: Time: 0.002 0.001 180.4 76: (ns/day) (hour/ns) -76: Performance: 623.794 0.038 +76: Performance: 1635.845 0.015 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (98 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (31 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -297036,9 +297025,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.042 0.021 198.9 +76: Time: 0.020 0.010 198.7 76: (ns/day) (hour/ns) -76: Performance: 70.242 0.342 +76: Performance: 142.739 0.168 76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -297055,24 +297044,24 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 187.5 +76: Time: 0.002 0.001 181.5 76: (ns/day) (hour/ns) -76: Performance: 719.780 0.033 +76: Performance: 1542.462 0.016 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (94 ms) -76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (3720 ms total) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (32 ms) +76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1950 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 46 tests from 3 test suites ran. (8014 ms total) +76: [==========] 46 tests from 3 test suites ran. (3522 ms total) 76: [ PASSED ] 46 tests. -76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 8.31 sec +76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 3.78 sec test 77 Start 77: MdrunTpiTests @@ -297110,7 +297099,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (505 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (277 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/1 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297139,7 +297128,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (453 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (232 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/2 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -297168,13 +297157,13 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (396 ms) -77: [----------] 3 tests from Simple/TpiTest (1360 ms total) +77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (236 ms) +77: [----------] 3 tests from Simple/TpiTest (746 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 3 tests from 1 test suite ran. (1417 ms total) +77: [==========] 3 tests from 1 test suite ran. (854 ms total) 77: [ PASSED ] 3 tests. -77/96 Test #77: MdrunTpiTests ................................ Passed 1.70 sec +77/96 Test #77: MdrunTpiTests ................................ Passed 1.09 sec test 78 Start 78: MdrunMpiTests @@ -297185,17 +297174,6 @@ 78: [----------] Global test environment set-up. 78: [----------] 4 tests from MimicTest 78: [ RUN ] MimicTest.OneQuantumMol -78: Setting the LD random seed to -33554433 -78: -78: Generated 10 of the 10 non-bonded parameter combinations -78: -78: Generated 10 of the 10 1-4 parameter combinations -78: -78: Excluding 2 bonded neighbours molecule type 'SOL' -78: -78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero -78: -78: This run will generate roughly 0 Mb of data 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use @@ -297218,6 +297196,17 @@ 78: 78: There were 3 NOTEs 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Setting the LD random seed to -17850385 +78: +78: Generated 10 of the 10 non-bonded parameter combinations +78: +78: Generated 10 of the 10 1-4 parameter combinations +78: +78: Excluding 2 bonded neighbours molecule type 'SOL' +78: +78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero +78: +78: This run will generate roughly 0 Mb of data 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -297233,28 +297222,25 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 52 % of the run time was spent in domain decomposition, -78: 1 % of the run time was spent in pair search, +78: NOTE: 16 % of the run time was spent in domain decomposition, +78: 17 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 23 % of the run time was spent communicating energies, +78: NOTE: 18 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.135 0.042 324.7 +78: Time: 0.003 0.001 380.3 78: (ns/day) (hour/ns) -78: Performance: 2.072 11.585 +78: Performance: 122.139 0.196 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (364 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (12 ms) 78: [ RUN ] MimicTest.AllQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -77701130 -78: -78: Generated 10 of the 10 non-bonded parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -297271,6 +297257,15 @@ 78: 78: 78: There were 3 NOTEs +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +78: Can not increase nstlist because an NVE ensemble is used +78: Using 2 MPI processes +78: Using 2 OpenMP threads per MPI process +78: +78: Setting the LD random seed to 724434911 +78: +78: Generated 10 of the 10 non-bonded parameter combinations 78: 78: Generated 10 of the 10 1-4 parameter combinations 78: @@ -297279,12 +297274,6 @@ 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: 78: This run will generate roughly 0 Mb of data -78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -78: Can not increase nstlist because an NVE ensemble is used -78: Using 2 MPI processes -78: Using 2 OpenMP threads per MPI process -78: 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -297295,28 +297284,31 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 60 % of the run time was spent in domain decomposition, -78: 14 % of the run time was spent in pair search, +78: NOTE: 16 % of the run time was spent in domain decomposition, +78: 8 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 9 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.580 0.145 399.8 +78: Time: 0.003 0.001 381.6 78: (ns/day) (hour/ns) -78: Performance: 0.596 40.288 +78: Performance: 111.624 0.215 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (420 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (80 ms) 78: [ RUN ] MimicTest.TwoQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to 1296037351 +78: Setting the LD random seed to -150996131 78: 78: Generated 10 of the 10 non-bonded parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 1-4 parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -297354,26 +297346,26 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 64 % of the run time was spent in domain decomposition, -78: 0 % of the run time was spent in pair search, +78: NOTE: 22 % of the run time was spent in domain decomposition, +78: 13 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 14 % of the run time was spent communicating energies, +78: NOTE: 15 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.140 0.035 399.5 +78: Time: 0.002 0.001 377.9 78: (ns/day) (hour/ns) -78: Performance: 2.457 9.768 +78: Performance: 151.215 0.159 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (151 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (10 ms) 78: [ RUN ] MimicTest.BondCuts 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -1348486881 +78: Setting the LD random seed to -538075785 78: 78: Generated 2211 of the 2211 non-bonded parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 @@ -297386,24 +297378,24 @@ 78: Number of degrees of freedom in T-Coupling group rest is 66.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: -78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K -78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: NVE simulation: will use the initial temperature of 300.368 K for 78: determining the Verlet buffer size 78: 78: +78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K +78: 78: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm 78: +78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. 78: 78: -78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data 78: @@ -297424,23 +297416,20 @@ 78: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 89 % of the run time was spent in domain decomposition, -78: 0 % of the run time was spent in pair search, +78: NOTE: 26 % of the run time was spent in domain decomposition, +78: 9 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 10 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.228 0.057 399.7 +78: Time: 0.003 0.001 386.0 78: (ns/day) (hour/ns) -78: Performance: 1.515 15.840 +78: Performance: 112.456 0.213 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (155 ms) -78: [----------] 4 tests from MimicTest (1103 ms total) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (18 ms) +78: [----------] 4 tests from MimicTest (122 ms total) 78: 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -78: Setting the LD random seed to 1053796243 +78: Setting the LD random seed to -1753292813 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: @@ -297450,8 +297439,6 @@ 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero -78: -78: This run will generate roughly 0 Mb of data 78: Number of degrees of freedom in T-Coupling group rest is 9.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297461,7 +297448,9 @@ 78: 78: 78: There was 1 NOTE -78: Setting the LD random seed to -67121441 +78: +78: This run will generate roughly 0 Mb of data +78: Setting the LD random seed to -295985949 78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 non-bonded parameter combinations @@ -297471,6 +297460,7 @@ 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero +78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 78: @@ -297481,8 +297471,7 @@ 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data -78: Number of degrees of freedom in T-Coupling group System is 9.00 -78: Setting the LD random seed to -138422321 +78: Setting the LD random seed to -463614035 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: @@ -297492,6 +297481,14 @@ 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero +78: +78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 +78: Calculating fourier grid dimensions for X Y Z +78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 +78: +78: Estimate for the relative computational load of the PME mesh part: 1.00 +78: +78: This run will generate roughly 0 Mb of data 78: Number of degrees of freedom in T-Coupling group rest is 9.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -297508,29 +297505,21 @@ 78: 78: 78: There were 2 NOTEs -78: -78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 -78: Calculating fourier grid dimensions for X Y Z -78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 -78: -78: Estimate for the relative computational load of the PME mesh part: 1.00 -78: -78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to -3223811 +78: Setting the LD random seed to -354944194 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero +78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 78: @@ -297542,6 +297531,8 @@ 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: +78: This run will generate roughly 0 Mb of data +78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 78: and for highly parallel simulations between 0.25 and 0.33, @@ -297550,8 +297541,6 @@ 78: 78: 78: There was 1 NOTE -78: -78: This run will generate roughly 0 Mb of data 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297572,29 +297561,25 @@ 78: 78: Dynamic load balancing report: 78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 69.4%. -78: The balanceable part of the MD step is 13%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 9.2%. +78: Average load imbalance: 13.6%. +78: The balanceable part of the MD step is 49%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 6.6%. 78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: -78: NOTE: 9.2 % of the available CPU time was lost due to load imbalance +78: NOTE: 6.6 % of the available CPU time was lost due to load imbalance 78: in the domain decomposition. 78: You can consider manually changing the decomposition (option -dd); 78: e.g. by using fewer domains along the box dimension in which there is 78: considerable inhomogeneity in the simulated system. 78: -78: NOTE: 27 % of the run time was spent in domain decomposition, -78: 10 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) -78: -78: NOTE: 9 % of the run time was spent communicating energies, +78: NOTE: 45 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.794 0.199 399.7 +78: Time: 0.056 0.014 398.5 78: (ns/day) (hour/ns) -78: Performance: 9.139 2.626 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (294 ms) +78: Performance: 128.484 0.187 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (17 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -297617,14 +297602,14 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 45 % of the run time was spent communicating energies, +78: NOTE: 40 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.028 0.007 384.6 +78: Time: 0.024 0.006 395.6 78: (ns/day) (hour/ns) -78: Performance: 248.191 0.097 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (19 ms) +78: Performance: 305.034 0.079 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (9 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -297649,19 +297634,19 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 0.9%. -78: The balanceable part of the MD step is 5%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.0%. +78: Average load imbalance: 1.7%. +78: The balanceable part of the MD step is 15%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.2%. 78: 78: -78: NOTE: 16 % of the run time was spent communicating energies, +78: NOTE: 20 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.130 0.032 398.9 +78: Time: 0.056 0.014 398.4 78: (ns/day) (hour/ns) -78: Performance: 55.859 0.430 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (363 ms) +78: Performance: 128.663 0.187 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (168 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297680,10 +297665,10 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.121 0.030 397.2 +78: Time: 0.062 0.016 397.6 78: (ns/day) (hour/ns) -78: Performance: 59.581 0.403 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (196 ms) +78: Performance: 116.900 0.205 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (88 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 @@ -297704,14 +297689,14 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 16 % of the run time was spent communicating energies, +78: NOTE: 24 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.110 0.028 398.6 +78: Time: 0.049 0.012 398.1 78: (ns/day) (hour/ns) -78: Performance: 65.669 0.365 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (76 ms) +78: Performance: 146.469 0.164 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (26 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -297731,16 +297716,16 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.133 0.035 375.4 +78: Time: 0.055 0.014 397.2 78: (ns/day) (hour/ns) -78: Performance: 51.365 0.467 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (72 ms) +78: Performance: 131.533 0.182 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (28 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (1031 ms total) +78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (340 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 16 tests from 2 test suites ran. (2396 ms total) +78: [==========] 16 tests from 2 test suites ran. (723 ms total) 78: [ PASSED ] 10 tests. 78: [ SKIPPED ] 6 tests, listed below: 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -297749,7 +297734,7 @@ 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -78/96 Test #78: MdrunMpiTests ................................ Passed 4.22 sec +78/96 Test #78: MdrunMpiTests ................................ Passed 1.03 sec test 79 Start 79: MdrunMultiSimTests @@ -297761,50 +297746,83 @@ 79: [----------] 4 tests from InNvt/MultiSimTest 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimT -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -1574412 -79: est_ExitsNormally_0_input.mdp]: +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -1148065 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Setting the LD random seed to -136577029 +79: Setting the LD random seed to -1276135428 +79: Setting the LD random seed to 502193915 +79: Setting the LD random seed to -680691713 79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: This is simulation 3 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Setting gen_seed to 1065041271 +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Setting gen_seed to -1292518409 79: 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: Velocities were taken from a Maxwell distribution at 278 K +79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: Setting gen_seed to -10925105 +79: +79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297815,43 +297833,36 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting gen_seed to -1358958694 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Velocities were taken from a Maxwell distribution at 298 K 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: There were 2 NOTEs +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Setting the LD random seed to -17848841 +79: This run will generate roughly 0 Mb of data 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations -79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1073783393 +79: Setting gen_seed to -353520679 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Velocities were taken from a Maxwell distribution at 288 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297862,7 +297873,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -1342973073 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297870,9 +297880,9 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -8932521 +79: Setting gen_seed to -1083180357 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Velocities were taken from a Maxwell distribution at 268 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297892,57 +297902,32 @@ 79: 79: 79: There were 2 NOTEs +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: This is simulation 3 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: -79: Using 1 OpenMP thread -79: -79: Using 1 OpenMP thread -79: 79: Using 1 OpenMP thread 79: 79: @@ -297950,16 +297935,22 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -297967,12 +297958,6 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: @@ -297981,16 +297966,9 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (401 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (25 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: Setting the LD random seed to -144375825 -79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using @@ -298006,6 +297984,21 @@ 79: 79: 79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 1 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process +79: +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: @@ -298016,7 +298009,17 @@ 79: 79: 79: There were 2 NOTEs -79: Setting the LD random seed to 869509102 +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 0 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process +79: +79: Setting the LD random seed to -1912661250 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298024,7 +298027,7 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -838862929 +79: Setting gen_seed to -134807557 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: @@ -298037,6 +298040,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -415285961 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298044,7 +298048,7 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -33029 +79: Setting gen_seed to -5017601 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: @@ -298057,25 +298061,6 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 1 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes -79: This is simulation 0 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: -79: Using 1 OpenMP thread per MPI process -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298093,84 +298078,95 @@ 79: 79: Writing final coordinates. 79: -79: NOTE: 45 % of the run time was spent in domain decomposition, -79: 0 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: -79: NOTE: 12 % of the run time was spent communicating energies, +79: NOTE: 45 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: 79: Writing final coordinates. 79: -79: NOTE: 18 % of the run time was spent in domain decomposition, -79: 0 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: -79: NOTE: 39 % of the run time was spent communicating energies, +79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (480 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (14 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 -79: Setting the LD random seed to -1111803157 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: For a correct single-point energy evaluation with nsteps = 0, use -79: continuation = yes to avoid constraining the input coordinates. +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: +79: There were 2 NOTEs +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Generated 3 of the 3 1-4 parameter combinations -79: Setting the LD random seed to -1897964033 79: -79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: There were 2 NOTEs 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -1078072321 +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: For a correct single-point energy evaluation with nsteps = 0, use +79: continuation = yes to avoid constraining the input coordinates. 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: There were 3 NOTEs +79: Setting the LD random seed to -1074407617 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: Setting gen_seed to -1626963983 +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: This run will generate roughly 0 Mb of data +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: Setting gen_seed to -1497367817 +79: +79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298181,8 +298177,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -16977997 -79: Setting the LD random seed to -2404616 +79: Setting the LD random seed to -805453827 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -298190,44 +298185,32 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: +79: Setting gen_seed to -37863427 79: +79: Velocities were taken from a Maxwell distribution at 298 K 79: -79: There were 3 NOTEs +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Generating 1-4 interactions: fudge = 0.5 +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to 931135351 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: 79: Generated 3 of the 3 1-4 parameter combinations -79: Setting gen_seed to 1610611502 -79: -79: Velocities were taken from a Maxwell distribution at 268 K 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Setting gen_seed to 1874827007 79: -79: Setting gen_seed to 2075129822 +79: Velocities were taken from a Maxwell distribution at 268 K 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -298236,68 +298219,57 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -687931685 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting gen_seed to -1414181065 79: -79: There were 2 NOTEs +79: Velocities were taken from a Maxwell distribution at 288 K 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: There were 2 NOTEs +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Using 1 OpenMP thread 79: -79: Using 1 MPI process -79: This is simulation 2 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: -79: Using 1 MPI process -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 0 steps, 0.0 ps. 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! 79: -79: Using 1 OpenMP thread +79: NOTE: 22 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Using 1 OpenMP thread +79: This is simulation 3 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process 79: Using 1 OpenMP thread 79: 79: @@ -298305,79 +298277,84 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 3 steps, 0.0 ps. 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps. -79: starting mdrun 'spc2' 79: 1 steps, 0.0 ps. -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: starting mdrun 'spc2' -79: 0 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: NOTE: 18 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: 79: Writing final coordinates. 79: 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (17 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (7 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 +79: Setting the LD random seed to -553975973 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: For a correct single-point energy evaluation with nsteps = 0, use -79: continuation = yes to avoid constraining the input coordinates. +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting gen_seed to -170022721 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Velocities were taken from a Maxwell distribution at 298 K 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: There were 3 NOTEs 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: @@ -298388,61 +298365,52 @@ 79: 79: 79: There were 2 NOTEs -79: Setting the LD random seed to -1342459970 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -1215056385 -79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: This is simulation 1 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to 1030222893 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 1 steps, 0.0 ps. 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: Setting gen_seed to -590435331 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: For a correct single-point energy evaluation with nsteps = 0, use +79: continuation = yes to avoid constraining the input coordinates. 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data +79: There were 3 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: -79: This is simulation 1 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process @@ -298458,92 +298426,82 @@ 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: NOTE: 42 % of the run time was spent in domain decomposition, -79: 5 % of the run time was spent in pair search, +79: NOTE: 26 % of the run time was spent in domain decomposition, +79: 16 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) -79: Using 1 OpenMP thread per MPI process +79: Setting the LD random seed to -17375751 79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 1 steps, 0.0 ps. +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Writing final coordinates. +79: Setting gen_seed to -67372571 79: -79: NOTE: 65 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (74 ms) -79: [----------] 4 tests from InNvt/MultiSimTest (1010 ms total) +79: Velocities were taken from a Maxwell distribution at 278 K +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (7 ms) +79: [----------] 4 tests from InNvt/MultiSimTest (72 ms total) 79: 79: [----------] 2 tests from InNvt/MultiSimTerminationTest -79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Writing final coordinates. 79: -79: Setting the LD random seed to -71377174 +79: NOTE: 47 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to 1073736439 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Generating 1-4 interactions: fudge = 0.5 -79: Setting the LD random seed to 1933423438 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Setting the LD random seed to -1258291218 -79: -79: Setting gen_seed to -67109188 -79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -186900557 +79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to 1541340121 +79: Setting the LD random seed to -1414006579 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Setting gen_seed to -605684361 79: -79: Setting gen_seed to -1108607079 +79: Velocities were taken from a Maxwell distribution at 268 K 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298553,15 +298511,27 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: +79: Setting gen_seed to 2147006453 +79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: 79: This run will generate roughly 0 Mb of data 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Generating 1-4 interactions: fudge = 0.5 79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298570,27 +298540,40 @@ 79: 79: 79: There were 2 NOTEs -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: There were 2 NOTEs +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -42059809 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' -79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to -67145731 79: -79: Setting gen_seed to -319326882 +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: +79: Setting gen_seed to 1073737087 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: +79: Setting gen_seed to 866049479 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: Velocities were taken from a Maxwell distribution at 288 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298601,9 +298584,8 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: @@ -298611,19 +298593,12 @@ 79: 79: There were 2 NOTEs 79: -79: Velocities were taken from a Maxwell distribution at 288 K -79: -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: 79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. @@ -298631,11 +298606,13 @@ 79: 79: 79: There were 2 NOTEs +79: +79: This run will generate roughly 0 Mb of data 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTeReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: rminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -298644,51 +298621,45 @@ 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: This is simulation 1 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: -79: Using 1 MPI process 79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: -79: This is simulation 3 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 OpenMP thread Using 1 OpenMP thread -79: +79: Using 1 OpenMP thread This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: Using 1 OpenMP thread 79: 79: +79: +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -298696,87 +298667,105 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. 79: -79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 6: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 7: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: 79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 10 steps, 0.0 ps (continuing from step 8, 0.0 ps). 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: -79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: -79: Using 1 MPI process -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +79: +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: 79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process -79: Using 1 MPI process -79: Using 1 OpenMP thread Using 1 OpenMP thread -79: -79: Using 1 OpenMP thread -79: 79: Using 1 OpenMP thread 79: 79: -79: -79: -79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 9 steps, 0.0 ps (continuing from step 7, 0.0 ps). +79: +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin starting mdrun 'spc2' -79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). -79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). -79: threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). -79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +79: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +79: +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! +79: +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! 79: 79: Writing final coordinates. 79: @@ -298785,7 +298774,7 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (487 ms) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (23 ms) 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: @@ -298793,36 +298782,32 @@ 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to 2030037502 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to 2130606551 -79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -805371977 +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to 1759440863 +79: Setting the LD random seed to -52 +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -621453377 +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Setting gen_seed to -71696417 +79: +79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -298834,6 +298819,10 @@ 79: 79: This run will generate roughly 0 Mb of data 79: +79: Setting gen_seed to -9243785 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -298843,18 +298832,18 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: @@ -298862,13 +298851,13 @@ 79: 79: There were 2 NOTEs 79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: -79: This is simulation 1 out of 2 running as a composite GROMACS +79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes @@ -298879,11 +298868,7 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. -79: -79: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps -79: This is simulation 0 out of 2 running as a composite GROMACS +79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes @@ -298896,53 +298881,43 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. 79: -79: Step 1: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 4.5%. -79: The balanceable part of the MD step is 8%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.3%. +79: Average load imbalance: 7.0%. +79: The balanceable part of the MD step is 6%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.5%. 79: 79: 79: NOTE: 46 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: -79: This is simulation 0 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: -79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 4.3%. -79: The balanceable part of the MD step is 8%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.3%. +79: Average load imbalance: 8.1%. +79: The balanceable part of the MD step is 6%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.5%. 79: 79: -79: NOTE: 48 % of the run time was spent communicating energies, +79: NOTE: 46 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: 79: 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: @@ -298951,29 +298926,43 @@ 79: Using 1 OpenMP thread per MPI process 79: 79: +79: This is simulation 0 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process +79: +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). +79: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). +79: starting mdrun 'spc2' +79: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). 79: 79: Writing final coordinates. 79: -79: NOTE: 48 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options -79: 79: Writing final coordinates. 79: -79: NOTE: 48 % of the run time was spent communicating energies, +79: NOTE: 47 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: +79: NOTE: 47 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (47 ms) -79: [----------] 2 tests from InNvt/MultiSimTerminationTest (540 ms total) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (17 ms) +79: [----------] 2 tests from InNvt/MultiSimTerminationTest (41 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 6 tests from 2 test suites ran. (1856 ms total) +79: [==========] 6 tests from 2 test suites ran. (415 ms total) 79: [ PASSED ] 6 tests. -79/96 Test #79: MdrunMultiSimTests ........................... Passed 2.34 sec +79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.76 sec test 80 Start 80: MdrunMultiSimReplexTests @@ -298985,39 +298974,24 @@ 80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: Setting the LD random seed to -1275773018 -80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: +80: Setting the LD random seed to -5510150 80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: Setting the LD random seed to -411617281 -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Setting gen_seed to 201317817 -80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1816134211 +80: Setting gen_seed to 1068914605 80: 80: Velocities were taken from a Maxwell distribution at 268 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299028,7 +299002,6 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299038,12 +299011,25 @@ 80: 80: There were 2 NOTEs 80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 749942783 +80: Setting the LD random seed to -570602497 +80: Setting the LD random seed to 1199537069 +80: Generating 1-4 interactions: fudge = 0.5 +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299051,34 +299037,26 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -605046401 +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Velocities were taken from a Maxwell distribution at 288 K +80: Setting gen_seed to 2104480491 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Velocities were taken from a Maxwell distribution at 278 K 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentCo -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Setting gen_seed to -563905034 80: +80: Velocities were taken from a Maxwell distribution at 288 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: There were 2 NOTEs 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -299086,33 +299064,45 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: +80: +80: There were 2 NOTEs +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs -80: ntrolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to 2113241087 +80: Setting the LD random seed to 1541928959 +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' -80: Generating 1-4 interactions: fudge = 0.5 80: -80: Setting gen_seed to 1878781693 +80: Setting gen_seed to -604508673 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Velocities were taken from a Maxwell distribution at 298 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299122,20 +299112,19 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: +80: This run will generate roughly 0 Mb of data +80: 80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: @@ -299145,36 +299134,36 @@ 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 1 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: -80: This is simulation 3 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process +80: Using 1 OpenMP thread This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread Using 1 OpenMP thread -80: +80: Using 1 OpenMP thread 80: +80: This is simulation 0 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: +80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread 80: 80: 80: +80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -299190,8 +299179,8 @@ 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' -80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. +80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. @@ -299205,35 +299194,40 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (537 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (533 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentCo -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -1178619969 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -1612709926 +80: Setting the LD random seed to -79822883 +80: Setting the LD random seed to -1155537281 +80: Generating 1-4 interactions: fudge = 0.5 +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299241,9 +299235,16 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -645923363 +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: +80: Setting gen_seed to -1074827313 +80: +80: Velocities were taken from a Maxwell distribution at 268 K +80: +80: Setting gen_seed to -549179 80: 80: Velocities were taken from a Maxwell distribution at 288 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299254,23 +299255,31 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: There were 2 NOTEs +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: There was 1 WARNING +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -354738179 +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Setting the LD random seed to 469235545 +80: +80: Setting gen_seed to -1880097797 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentCoGenerating 1-4 interactions: fudge = 0.5 +80: Velocities were taken from a Maxwell distribution at 298 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299280,37 +299289,30 @@ 80: 80: There was 1 WARNING 80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to -4259867 -80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: There were 2 NOTEs 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: There was 1 WARNING 80: -80: This run will generate roughly 0 Mb of data -80: ntrolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: ntrolVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: Generating 1-4 interactions: fudge = 0.5 +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. @@ -299321,38 +299323,38 @@ 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -106113041 -80: Setting the LD random seed to 1912590015 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: Generated 3 of the 3 non-bonded parameter combinations +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Setting gen_seed to -1745456335 +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: This run will generate roughly 0 Mb of data +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data +80: There were 2 NOTEs 80: -80: Setting gen_seed to -319298051 +80: There was 1 WARNING 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Setting gen_seed to 1031729149 +80: +80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299363,8 +299365,6 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: @@ -299376,22 +299376,11 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -299400,10 +299389,6 @@ 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 1 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process 80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: @@ -299412,14 +299397,18 @@ 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process +80: Using 1 OpenMP thread +80: 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread Using 1 OpenMP thread -80: +80: Using 1 OpenMP thread 80: +80: This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: +80: Using 1 MPI process 80: Using 1 OpenMP thread 80: 80: Using 1 OpenMP thread @@ -299435,11 +299424,11 @@ 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: -80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -299460,7 +299449,7 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (756 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (261 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: @@ -299468,50 +299457,56 @@ 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: +80: Setting the LD random seed to -411303956 +80: Generating 1-4 interactions: fudge = 0.5 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: +80: Setting gen_seed to -617611277 80: +80: Velocities were taken from a Maxwell distribution at 298 K 80: -80: There were 2 NOTEs +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs -80: Setting the LD random seed to -2100338965 -80: Setting the LD random seed to -711984802 -80: -80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Setting the LD random seed to 2137782934 +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Setting gen_seed to 1386600255 +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Setting gen_seed to -17334322 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299523,19 +299518,13 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: Setting gen_seed to 1845229999 -80: -80: Velocities were taken from a Maxwell distribution at 278 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data +80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -299566,8 +299555,8 @@ 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' -80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. +80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. @@ -299577,91 +299566,69 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. +80: Average load imbalance: 0.1%. 80: The balanceable part of the MD step is 10%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: -80: NOTE: 11 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: -80: NOTE: 39 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 0.3%. -80: The balanceable part of the MD step is 7%, load imbalance is computed from this. +80: The balanceable part of the MD step is 10%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: -80: NOTE: 14 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: -80: NOTE: 35 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (52 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (412 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -75760137 +80: Setting the LD random seed to -2366017 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 +80: Setting the LD random seed to -5265451 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generating 1-4 interactions: fudge = 0.5 80: -80: Setting gen_seed to -9217 -80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations +80: +80: Setting gen_seed to -1052871 +80: +80: Velocities were taken from a Maxwell distribution at 278 K +80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: @@ -299674,17 +299641,21 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Setting the LD random seed to -407146001 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Setting gen_seed to -102762499 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Velocities were taken from a Maxwell distribution at 298 K 80: -80: Setting gen_seed to -209803395 +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299695,31 +299666,41 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 0 out of 2 running as a composite GROMACS +80: This is simulation 1 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes -80: This is simulation 1 out of 2 running as a composite GROMACS +80: This is simulation 0 out of 2 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 2 MPI processes -80: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -80: -80: +80: Using 1 OpenMP thread per MPI process 80: +80: Using 1 OpenMP thread per MPI process 80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -299736,54 +299717,37 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.0%. -80: The balanceable part of the MD step is 0%, load imbalance is computed from this. +80: Average load imbalance: 0.2%. +80: The balanceable part of the MD step is 11%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.0%. 80: 80: 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. -80: The balanceable part of the MD step is 0%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. +80: Average load imbalance: 17.2%. +80: The balanceable part of the MD step is 8%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (387 ms) -80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (1768 ms total) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (401 ms) +80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (1609 ms total) 80: 80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: -80: Setting the LD random seed to -270863938 -80: Setting the LD random seed to -525889 -80: Setting the LD random seed to -88134922 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Setting the LD random seed to -9437489 +80: Generating 1-4 interactions: fudge = 0.5 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299791,94 +299755,101 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to -8614337 -80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Setting gen_seed to -143713161 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Velocities were taken from a Maxwell distribution at 278 K +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' 80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Setting gen_seed to -793812 -80: -80: Velocities were taken from a Maxwell distribution at 288 K -80: 80: This run will generate roughly 0 Mb of data 80: -80: Setting gen_seed to -1828726147 +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Velocities were taken from a Maxwell distribution at 298 K 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: There were 2 NOTEs 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Generating 1-4 interactions: fudge = 0.5 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: This run will generate roughly 0 Mb of data +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: This run will generate roughly 0 Mb of data -80: Generating 1-4 interactions: fudge = 0.5 +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Generating 1-4 interactions: fudge = 0.5 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs +80: +80: There were 2 NOTEs 80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Setting the LD random seed to -33729034 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: There were 2 NOTEs +80: Setting gen_seed to -1445973 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Velocities were taken from a Maxwell distribution at 268 K +80: Setting the LD random seed to 1054260981 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: There were 2 NOTEs +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Setting gen_seed to -75581537 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Setting the LD random seed to -1712682121 +80: Velocities were taken from a Maxwell distribution at 298 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -1373634562 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -299886,9 +299857,9 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -9597083 +80: Setting gen_seed to -1342617665 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -299900,7 +299871,17 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299909,9 +299890,9 @@ 80: There were 2 NOTEs 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -299920,21 +299901,23 @@ 80: 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process +80: Using 1 OpenMP thread +80: 80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -299942,14 +299925,12 @@ 80: 80: Using 1 OpenMP thread 80: -80: Using 1 OpenMP thread -80: -80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. @@ -299973,13 +299954,13 @@ 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: -80: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Step 1: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: -80: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Writing final coordinates. 80: @@ -299990,19 +299971,7 @@ 80: Writing final coordinates. 80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: @@ -300010,44 +299979,62 @@ 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process +80: Using 1 OpenMP thread 80: -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process 80: -80: This is simulation 3 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +80: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 80: -80: Using 1 MPI process 80: -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: Using 1 OpenMP thread -80: -80: Using 1 OpenMP thread -80: -80: Using 1 OpenMP thread -80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +80: +80: +80: This is simulation 3 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process +80: Using 1 OpenMP thread 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: +80: +80: This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process +80: Using 1 OpenMP thread +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -300055,12 +300042,6 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 80: 80: Writing final coordinates. 80: @@ -300069,13 +300050,13 @@ 80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (426 ms) -80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (441 ms total) +80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (1136 ms) +80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (1161 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 5 tests from 2 test suites ran. (4344 ms total) +80: [==========] 5 tests from 2 test suites ran. (3055 ms total) 80: [ PASSED ] 5 tests. -80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 4.88 sec +80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 3.46 sec test 81 Start 81: MdrunMultiSimReplexEquivalenceTests @@ -300087,25 +300068,25 @@ 81: [----------] 8 tests from LF/ReplicaExchangeTest 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: ngeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: ngeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300123,7 +300104,7 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300134,9 +300115,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300144,6 +300123,8 @@ 81: 81: There were 2 NOTEs 81: +81: This run will generate roughly 0 Mb of data +81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' @@ -300159,14 +300140,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: 81: Generated 330891 of the 330891 1-4 parameter combinations @@ -300174,6 +300155,12 @@ 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 288 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300184,21 +300171,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: +81: 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300209,20 +300190,20 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: geTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300231,51 +300212,45 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300283,6 +300258,12 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: @@ -300300,16 +300281,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (1061 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (1388 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300317,9 +300298,7 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300332,7 +300311,8 @@ 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: -81: ngeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300345,13 +300325,14 @@ 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: -81: ngeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300359,25 +300340,37 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 288 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300388,9 +300381,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300400,11 +300391,7 @@ 81: 81: There was 1 WARNING 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300415,14 +300402,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING @@ -300436,9 +300423,8 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which migh -81: t produce artifacts. +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: @@ -300446,13 +300432,8 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: This run will generate roughly 0 Mb of data -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300463,22 +300444,22 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: -81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300487,57 +300468,57 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: This is simulation 2 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: -81: Using 1 MPI process -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread Using 1 OpenMP thread -81: -81: -81: -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: This is simulation 2 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: This is simulation 1 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. @@ -300555,7 +300536,7 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (1859 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (286 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: @@ -300580,33 +300561,33 @@ 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: @@ -300614,14 +300595,16 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 268 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300631,26 +300614,36 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: This run will generate roughly 0 Mb of data +81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: This run will generate roughly 0 Mb of data +81: Velocities were taken from a Maxwell distribution at 288 K 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There were 3 NOTEs +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300659,12 +300652,6 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 288 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300675,22 +300662,24 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 3 NOTEs +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: This run will generate roughly 0 Mb of data +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: There were 3 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300700,18 +300689,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300722,51 +300703,45 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 2 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: Using 1 OpenMP thread +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process +81: Using 1 OpenMP thread 81: -81: Using 1 MPI process 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: This is simulation 2 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300774,6 +300749,12 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: @@ -300783,29 +300764,28 @@ 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (1214 ms) -81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s -81: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (291 ms) +81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300813,18 +300793,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300832,36 +300812,37 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: -81: ngeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -300881,10 +300862,10 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 288 K +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300908,9 +300889,27 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 288 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300921,6 +300920,11 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -300931,13 +300935,6 @@ 81: 81: There was 1 WARNING 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -300946,23 +300943,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -300973,9 +300954,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300984,10 +300963,12 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: @@ -300997,29 +300978,29 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process +81: Using 1 OpenMP thread +81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process +81: Using 1 OpenMP thread 81: -81: Using 1 MPI process -81: Using 1 OpenMP thread Using 1 OpenMP thread -81: -81: -81: -81: Using 1 OpenMP thread Using 1 OpenMP thread -81: +81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -301032,11 +301013,11 @@ 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: -81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. @@ -301044,10 +301025,10 @@ 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. @@ -301065,17 +301046,17 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (741 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (276 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -81: You have set rlist larger than the interaction cut-off, bngeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: ut you also have +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: @@ -301088,6 +301069,12 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: @@ -301099,9 +301086,7 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301109,11 +301094,7 @@ 81: 81: There were 2 NOTEs 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301124,47 +301105,47 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs +81: +81: This run will generate roughly 0 Mb of data 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 2 MPI processes 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: -81: Using 1 OpenMP thread per MPI process +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process 81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. @@ -301174,29 +301155,25 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.8%. -81: The balanceable part of the MD step is 49%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: Average load imbalance: 1.0%. +81: The balanceable part of the MD step is 14%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.5%. -81: The balanceable part of the MD step is 45%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. -81: +81: Average load imbalance: 0.4%. +81: The balanceable part of the MD step is 15%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: -81: NOTE: 21 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (658 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (266 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExcha 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using @@ -301210,7 +301187,8 @@ 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: -81: ngeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -301232,7 +301210,13 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: 81: Velocities were taken from a Maxwell distribution at 298 K +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301252,16 +301236,10 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: This run will generate roughly 0 Mb of data 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301270,14 +301248,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING @@ -301288,12 +301266,12 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes +81: This is simulation 1 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process @@ -301317,55 +301295,48 @@ 81: 81: Writing final coordinates. 81: +81: Writing final coordinates. +81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 24%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. -81: -81: -81: NOTE: 1 % of the run time was spent in domain decomposition, -81: 21 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) +81: Average load imbalance: 1.8%. +81: The balanceable part of the MD step is 47%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.8%. 81: -81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.4%. -81: The balanceable part of the MD step is 26%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. -81: +81: Average load imbalance: 1.2%. +81: The balanceable part of the MD step is 47%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: -81: NOTE: 19 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (504 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (263 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: ngeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: @@ -301378,6 +301349,12 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: @@ -301389,21 +301366,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: -81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301416,7 +301387,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -301424,23 +301395,22 @@ 81: 81: There were 3 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchanReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: geTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process -81: -81: +81: Using 1 OpenMP thread per MPI process +81: Using 1 OpenMP thread per MPI process 81: 81: 81: @@ -301448,39 +301418,40 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' -81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: +81: Writing final coordinates. +81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.8%. -81: The balanceable part of the MD step is 5%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.0%. +81: Average load imbalance: 0.7%. +81: The balanceable part of the MD step is 46%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: -81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 3.3%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.6%. -81: +81: Average load imbalance: 0.3%. +81: The balanceable part of the MD step is 49%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.1%. 81: +81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (1953 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (262 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -301542,22 +301513,32 @@ 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301568,16 +301549,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -301587,21 +301558,21 @@ 81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: 81: +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: Using 1 OpenMP thread per MPI process -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -301614,60 +301585,59 @@ 81: 81: Writing final coordinates. 81: +81: Writing final coordinates. 81: -81: Dynamic load balancing report: -81: DLB was turned on during the run due to measured imbalance. -81: Average load imbalance: 9.1%. -81: The balanceable part of the MD step is 32%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 3.0%. -81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: +81: Dynamic load balancing report: +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 0.4%. +81: The balanceable part of the MD step is 50%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: -81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.3%. -81: The balanceable part of the MD step is 33%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: Average load imbalance: 1.2%. +81: The balanceable part of the MD step is 49%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (463 ms) -81: [----------] 8 tests from LF/ReplicaExchangeTest (8519 ms total) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (264 ms) +81: [----------] 8 tests from LF/ReplicaExchangeTest (3303 ms total) 81: 81: [----------] 2 tests from VV/ReplicaExchangeTest 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExcha -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: ngeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You have set rlist larger than the interaction cut-off, but you also have +81: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 @@ -301678,9 +301648,17 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301689,28 +301667,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: 81: This run will generate roughly 0 Mb of data 81: -81: There were 2 NOTEs -81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 288 K -81: 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301719,11 +301684,6 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: Generated 330891 of the 330891 1-4 parameter combinations -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -301732,9 +301692,19 @@ 81: 81: There were 2 NOTEs 81: +81: This run will generate roughly 0 Mb of data +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K +81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301745,25 +301715,17 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchaNumber of degrees of freedom in T-Coupling group System is 27.00 -81: ngeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs -81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: There were 2 NOTEs -81: 81: This run will generate roughly 0 Mb of data 81: +81: There were 2 NOTEs +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -301773,11 +301735,19 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -301786,36 +301756,36 @@ 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process +81: Using 1 OpenMP thread +81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Using 1 OpenMP thread 81: -81: Using 1 MPI process +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Using 1 OpenMP thread -81: -81: Using 1 OpenMP thread +81: This is simulation 1 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: -81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. @@ -301854,16 +301824,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (1040 ms) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (301 ms) 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -301877,6 +301847,12 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: @@ -301888,21 +301864,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs -81: -81: This run will generate roughly 0 Mb of data -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -301913,14 +301883,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: This run will generate roughly 0 Mb of data +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -301931,10 +301901,10 @@ 81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process @@ -301942,11 +301912,11 @@ 81: Using 1 OpenMP thread per MPI process 81: 81: -81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. @@ -301963,36 +301933,30 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.3%. -81: The balanceable part of the MD step is 9%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.0%. +81: Average load imbalance: 1.5%. +81: The balanceable part of the MD step is 27%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: 81: 81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 2.0%. -81: The balanceable part of the MD step is 7%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. -81: -81: -81: NOTE: 13 % of the run time was spent in domain decomposition, -81: 0 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) +81: DLB was turned on during the run due to measured imbalance. +81: Average load imbalance: 11.4%. +81: The balanceable part of the MD step is 31%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 3.5%. +81: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 81: -81: NOTE: 25 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (546 ms) -81: [----------] 2 tests from VV/ReplicaExchangeTest (1628 ms total) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (248 ms) +81: [----------] 2 tests from VV/ReplicaExchangeTest (550 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 10 tests from 2 test suites ran. (10464 ms total) +81: [==========] 10 tests from 2 test suites ran. (4077 ms total) 81: [ PASSED ] 10 tests. -81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 10.90 sec +81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 4.46 sec test 82 Start 82: MdrunMpi1RankPmeTests @@ -302002,7 +301966,7 @@ 82: [==========] Running 19 tests from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 19 tests from ReproducesEnergies/PmeTest -82: Setting the LD random seed to -272697546 +82: Setting the LD random seed to -268711693 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -302011,9 +301975,16 @@ 82: Excluding 2 bonded neighbours molecule type 'SOL' 82: 82: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' +82: Number of degrees of freedom in T-Coupling group rest is 12.00 +82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 82: 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: +82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: NVE simulation: will use the initial temperature of 1046.791 K for +82: determining the Verlet buffer size +82: +82: 82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 82: 82: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -302025,13 +301996,8 @@ 82: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 82: 82: Estimate for the relative computational load of the PME mesh part: 1.00 -82: Number of degrees of freedom in T-Coupling group rest is 12.00 -82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -82: -82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: NVE simulation: will use the initial temperature of 1046.791 K for -82: determining the Verlet buffer size 82: +82: This run will generate roughly 0 Mb of data 82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: The optimal PME mesh load for parallel simulations is below 0.5 @@ -302042,13 +302008,11 @@ 82: 82: There were 2 NOTEs 82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: For a correct single-point energy evaluation with nsteps = 0, use 82: continuation = yes to avoid constraining the input coordinates. 82: -82: Setting the LD random seed to 2143024759 +82: Setting the LD random seed to -536910627 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -302067,15 +302031,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -82: The optimal PME mesh load for parallel simulations is below 0.5 -82: and for highly parallel simulations between 0.25 and 0.33, -82: for higher performance, increase the cut-off and the PME grid spacing. -82: -82: -82: -82: There were 3 NOTEs -82: 82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 82: 82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K @@ -302091,6 +302046,15 @@ 82: Estimate for the relative computational load of the PME mesh part: 1.00 82: 82: This run will generate roughly 0 Mb of data +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +82: The optimal PME mesh load for parallel simulations is below 0.5 +82: and for highly parallel simulations between 0.25 and 0.33, +82: for higher performance, increase the cut-off and the PME grid spacing. +82: +82: +82: +82: There were 3 NOTEs 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302109,19 +302073,19 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.079 0.040 199.5 +82: Time: 0.030 0.015 199.1 82: (ns/day) (hour/ns) -82: Performance: 45.591 0.526 +82: Performance: 122.403 0.196 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (153 ms) +82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process 82: Using 2 OpenMP threads 82: 82: -82: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (372 ms) -82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 82: NOTE: The number of threads is not equal to the number of (logical) cpus 82: and the -pin option is set to auto: will not pin threads to cpus. 82: This can lead to significant performance degradation. @@ -302132,12 +302096,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.082 0.041 199.4 +82: Time: 0.078 0.039 199.6 82: (ns/day) (hour/ns) -82: Performance: 44.162 0.543 +82: Performance: 46.270 0.519 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (57 ms) -82: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (44 ms) +82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets GPU execution, but no compatible devices were detected @@ -302152,9 +302116,6 @@ 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: -82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -82: Can not increase nstlist because an NVE ensemble is used 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped @@ -302165,6 +302126,9 @@ 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +82: Can not increase nstlist because an NVE ensemble is used 82: Using 1 MPI process 82: Using 2 OpenMP threads 82: @@ -302176,16 +302140,12 @@ 82: starting mdrun 'spc-and-methanol' 82: 0 steps, 0.0 ps. 82: -82: NOTE: 14 % of the run time was spent in domain decomposition, -82: 2 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.005 0.003 193.2 +82: Time: 0.004 0.002 193.9 82: (ns/day) (hour/ns) -82: Performance: 31.581 0.760 +82: Performance: 47.676 0.503 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (1201 ms) +82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (518 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302283,11 +302243,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.103 0.052 199.3 +82: Time: 0.031 0.015 198.9 82: (ns/day) (hour/ns) -82: Performance: 35.001 0.686 +82: Performance: 117.990 0.203 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (77 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (21 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302295,7 +302255,7 @@ 82: PME GPU does not support: 82: Non-GPU build of GROMACS. 82: -82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (6 ms) +82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -302304,10 +302264,10 @@ 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -82: [----------] 19 tests from ReproducesEnergies/PmeTest (1732 ms total) +82: [----------] 19 tests from ReproducesEnergies/PmeTest (741 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 19 tests from 1 test suite ran. (1809 ms total) +82: [==========] 19 tests from 1 test suite ran. (864 ms total) 82: [ PASSED ] 4 tests. 82: [ SKIPPED ] 15 tests, listed below: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302325,7 +302285,7 @@ 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 2.30 sec +82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 1.19 sec test 83 Start 83: MdrunMpi2RankPmeTests @@ -302335,7 +302295,7 @@ 83: [==========] Running 19 tests from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 19 tests from ReproducesEnergies/PmeTest -83: Setting the LD random seed to -2047766721 +83: Setting the LD random seed to 1912381431 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302344,6 +302304,13 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: 83: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' +83: Number of degrees of freedom in T-Coupling group rest is 12.00 +83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +83: +83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: NVE simulation: will use the initial temperature of 1046.791 K for +83: determining the Verlet buffer size +83: 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: @@ -302360,13 +302327,6 @@ 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: 83: This run will generate roughly 0 Mb of data -83: Number of degrees of freedom in T-Coupling group rest is 12.00 -83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -83: -83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: NVE simulation: will use the initial temperature of 1046.791 K for -83: determining the Verlet buffer size -83: 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 @@ -302381,25 +302341,7 @@ 83: For a correct single-point energy evaluation with nsteps = 0, use 83: continuation = yes to avoid constraining the input coordinates. 83: -83: Number of degrees of freedom in T-Coupling group rest is 13.00 -83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -83: -83: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: NVE simulation: will use the initial temperature of 966.268 K for -83: determining the Verlet buffer size -83: -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: The optimal PME mesh load for parallel simulations is below 0.5 -83: and for highly parallel simulations between 0.25 and 0.33, -83: for higher performance, increase the cut-off and the PME grid spacing. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -83: Setting the LD random seed to 2011095862 +83: Setting the LD random seed to -134255124 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -302410,6 +302352,13 @@ 83: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' 83: 83: Searching the wall atom type(s) +83: Number of degrees of freedom in T-Coupling group rest is 13.00 +83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +83: +83: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: NVE simulation: will use the initial temperature of 966.268 K for +83: determining the Verlet buffer size +83: 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: @@ -302426,7 +302375,18 @@ 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: 83: This run will generate roughly 0 Mb of data +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: The optimal PME mesh load for parallel simulations is below 0.5 +83: and for highly parallel simulations between 0.25 and 0.33, +83: for higher performance, increase the cut-off and the PME grid spacing. +83: +83: +83: +83: There were 3 NOTEs 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process @@ -302443,28 +302403,23 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 25.2%. +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 2.7%. 83: The balanceable part of the MD step is 9%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 2.2%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: -83: NOTE: 16 % of the run time was spent in domain decomposition, -83: 7 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) -83: -83: NOTE: 5 % of the run time was spent communicating energies, +83: NOTE: 23 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 2.566 0.642 399.9 +83: Time: 0.074 0.019 398.2 83: (ns/day) (hour/ns) -83: Performance: 2.828 8.487 +83: Performance: 97.733 0.246 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (1073 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (167 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto -83: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes @@ -302483,26 +302438,20 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 9.0%. -83: The balanceable part of the MD step is 15%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.3%. +83: Average load imbalance: 2.8%. +83: The balanceable part of the MD step is 9%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.3%. 83: 83: -83: NOTE: 6 % of the run time was spent communicating energies, +83: NOTE: 20 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 5.899 1.475 400.0 +83: Time: 0.061 0.015 397.9 83: (ns/day) (hour/ns) -83: Performance: 1.230 19.508 +83: Performance: 118.859 0.202 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -83: Can not increase nstlist because an NVE ensemble is used -83: Using 2 MPI processes -83: Using 2 OpenMP threads per MPI process -83: -83: [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (1582 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (21 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302510,6 +302459,12 @@ 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +83: Can not increase nstlist because an NVE ensemble is used +83: Using 2 MPI processes +83: Using 2 OpenMP threads per MPI process +83: 83: 83: NOTE: The number of threads is not equal to the number of (logical) cpus 83: and the -pin option is set to auto: will not pin threads to cpus. @@ -302519,11 +302474,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.010 0.003 321.2 +83: Time: 0.007 0.002 343.2 83: (ns/day) (hour/ns) -83: Performance: 27.248 0.881 +83: Performance: 43.085 0.557 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (713 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (700 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -302546,11 +302501,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 2.562 0.641 399.8 +83: Time: 0.074 0.019 397.5 83: (ns/day) (hour/ns) -83: Performance: 2.831 8.477 +83: Performance: 97.473 0.246 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (913 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (99 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -302569,11 +302524,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.163 0.041 397.3 +83: Time: 0.075 0.019 397.5 83: (ns/day) (hour/ns) -83: Performance: 44.151 0.544 +83: Performance: 95.839 0.250 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (101 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (26 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -302596,18 +302551,18 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.159 0.040 395.8 +83: Time: 0.010 0.003 354.3 83: (ns/day) (hour/ns) -83: Performance: 2.153 11.145 +83: Performance: 30.979 0.775 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (587 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (390 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 2 MPI processes 83: Using 2 OpenMP threads per MPI process @@ -302624,29 +302579,35 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 4.0%. -83: The balanceable part of the MD step is 10%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.4%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 36.5%. +83: The balanceable part of the MD step is 15%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 5.5%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: +83: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +83: in the domain decomposition. +83: You can consider manually changing the decomposition (option -dd); +83: e.g. by using fewer domains along the box dimension in which there is +83: considerable inhomogeneity in the simulated system. 83: -83: NOTE: 44 % of the run time was spent communicating energies, +83: NOTE: 23 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.415 0.104 399.5 +83: Time: 0.066 0.017 397.4 83: (ns/day) (hour/ns) -83: Performance: 17.473 1.374 +83: Performance: 108.516 0.221 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (127 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (23 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -83: [----------] 19 tests from ReproducesEnergies/PmeTest (5109 ms total) +83: [----------] 19 tests from ReproducesEnergies/PmeTest (1430 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 19 tests from 1 test suite ran. (5260 ms total) +83: [==========] 19 tests from 1 test suite ran. (1599 ms total) 83: [ PASSED ] 7 tests. 83: [ SKIPPED ] 12 tests, listed below: 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -302661,7 +302622,7 @@ 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 5.68 sec +83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 1.91 sec test 84 Start 84: MdrunCoordinationBasicTests1Rank @@ -302719,9 +302680,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.021 0.021 99.7 +84: Time: 0.009 0.009 99.5 84: (ns/day) (hour/ns) -84: Performance: 70.045 0.343 +84: Performance: 171.714 0.140 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302737,12 +302698,6 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302753,6 +302708,12 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: There were 3 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -302769,9 +302730,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.023 99.5 +84: Time: 0.005 0.005 99.3 84: (ns/day) (hour/ns) -84: Performance: 64.926 0.370 +84: Performance: 287.730 0.083 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302794,6 +302755,8 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -302801,8 +302764,6 @@ 84: determining the Verlet buffer size 84: 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -302834,9 +302795,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.022 0.022 99.4 +84: Time: 0.008 0.008 99.4 84: (ns/day) (hour/ns) -84: Performance: 66.323 0.362 +84: Performance: 193.790 0.124 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302850,6 +302811,11 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: +84: Generated 1 of the 1 non-bonded parameter combinations +84: +84: Excluding 1 bonded neighbours molecule type 'Argon' +84: +84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -302857,6 +302823,16 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 100. @@ -302868,21 +302844,6 @@ 84: There were 4 NOTEs 84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -84: Generated 1 of the 1 non-bonded parameter combinations -84: -84: Excluding 1 bonded neighbours molecule type 'Argon' -84: -84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process 84: Using 1 OpenMP thread @@ -302895,9 +302856,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.020 0.020 99.5 +84: Time: 0.007 0.008 99.5 84: (ns/day) (hour/ns) -84: Performance: 72.909 0.329 +84: Performance: 195.494 0.123 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302916,10 +302877,6 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -302927,6 +302884,10 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -302956,9 +302917,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.013 0.013 99.2 +84: Time: 0.011 0.011 99.7 84: (ns/day) (hour/ns) -84: Performance: 115.718 0.207 +84: Performance: 133.320 0.180 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302977,12 +302938,6 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302993,6 +302948,12 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). @@ -303017,18 +302978,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.012 0.013 99.1 +84: Time: 0.010 0.010 99.5 84: (ns/day) (hour/ns) -84: Performance: 116.720 0.206 +84: Performance: 153.420 0.156 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (229 ms) -84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (229 ms total) +84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (83 ms) +84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (83 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 1 test from 1 test suite ran. (278 ms total) +84: [==========] 1 test from 1 test suite ran. (194 ms total) 84: [ PASSED ] 1 test. -84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 1.11 sec +84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.49 sec test 85 Start 85: MdrunCoordinationBasicTests2Ranks @@ -303061,8 +303022,6 @@ 85: determining the Verlet buffer size 85: 85: -85: There were 3 NOTEs -85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303072,6 +303031,8 @@ 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data +85: +85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used @@ -303091,7 +303052,7 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.3%. +85: Average load imbalance: 0.1%. 85: The balanceable part of the MD step is 56%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: @@ -303100,9 +303061,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.024 0.012 198.6 +85: Time: 0.023 0.012 198.7 85: (ns/day) (hour/ns) -85: Performance: 120.087 0.200 +85: Performance: 125.170 0.192 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303113,6 +303074,11 @@ 85: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: Setting nstcalcenergy (100) equal to nstenergy (1) 85: +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303120,13 +303086,6 @@ 85: determining the Verlet buffer size 85: 85: -85: There were 3 NOTEs -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303136,6 +303095,8 @@ 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data +85: +85: There were 3 NOTEs 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used @@ -303155,23 +303116,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.6%. +85: Average load imbalance: 0.9%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 50 % of the run time was spent communicating energies, +85: NOTE: 42 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.041 0.021 199.0 +85: Time: 0.011 0.006 197.7 85: (ns/day) (hour/ns) -85: Performance: 71.002 0.338 +85: Performance: 266.681 0.090 +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -85: ionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303236,18 +303197,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.6%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Average load imbalance: 0.7%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 0.3%. 85: 85: -85: NOTE: 58 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.032 0.016 198.6 +85: Time: 0.019 0.010 198.6 85: (ns/day) (hour/ns) -85: Performance: 92.135 0.260 +85: Performance: 153.694 0.156 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -303263,11 +303224,6 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303275,16 +303231,6 @@ 85: determining the Verlet buffer size 85: 85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data -85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -303305,6 +303251,21 @@ 85: and the -pin option is set to auto: will not pin threads to cpus. 85: This can lead to significant performance degradation. 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data 85: starting mdrun 'Argon' 85: 16 steps, 0.0 ps. 85: @@ -303313,18 +303274,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: -85: NOTE: 59 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.040 0.021 188.0 +85: Time: 0.017 0.009 198.4 85: (ns/day) (hour/ns) -85: Performance: 69.391 0.346 +85: Performance: 169.978 0.141 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -303345,6 +303306,12 @@ 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +85: Number of degrees of freedom in T-Coupling group System is 33.00 +85: +85: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +85: NVE simulation: will use the initial temperature of 68.810 K for +85: determining the Verlet buffer size +85: 85: 85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 85: @@ -303355,12 +303322,6 @@ 85: Note that mdrun will redetermine rlist based on the actual pair-list setup 85: 85: This run will generate roughly 0 Mb of data -85: Number of degrees of freedom in T-Coupling group System is 33.00 -85: -85: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -85: NVE simulation: will use the initial temperature of 68.810 K for -85: determining the Verlet buffer size -85: 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). @@ -303390,18 +303351,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 9%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 0.4%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 44 % of the run time was spent communicating energies, +85: NOTE: 45 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.114 0.061 187.5 +85: Time: 0.013 0.007 198.1 85: (ns/day) (hour/ns) -85: Performance: 24.146 0.994 +85: Performance: 222.746 0.108 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -303417,11 +303378,6 @@ 85: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 85: setting nstcomm equal to nstcalcenergy for less overhead 85: -85: Generated 1 of the 1 non-bonded parameter combinations -85: -85: Excluding 1 bonded neighbours molecule type 'Argon' -85: -85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303429,16 +303385,6 @@ 85: determining the Verlet buffer size 85: 85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: -85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -85: -85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -85: -85: Note that mdrun will redetermine rlist based on the actual pair-list setup -85: -85: This run will generate roughly 0 Mb of data -85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: COM removal frequency is set to (1). 85: Other settings require a global communication frequency of 100. @@ -303448,6 +303394,21 @@ 85: 85: 85: There were 4 NOTEs +85: Generated 1 of the 1 non-bonded parameter combinations +85: +85: Excluding 1 bonded neighbours molecule type 'Argon' +85: +85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: +85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +85: +85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +85: +85: Note that mdrun will redetermine rlist based on the actual pair-list setup +85: +85: This run will generate roughly 0 Mb of data 85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used @@ -303467,29 +303428,29 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.8%. -85: The balanceable part of the MD step is 38%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: Average load imbalance: 0.6%. +85: The balanceable part of the MD step is 32%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.2%. 85: 85: -85: NOTE: 48 % of the run time was spent communicating energies, +85: NOTE: 46 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.045 0.023 199.1 +85: Time: 0.018 0.009 198.4 85: (ns/day) (hour/ns) -85: Performance: 65.182 0.368 -85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +85: Performance: 163.117 0.147 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (429 ms) -85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (429 ms total) +85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (96 ms) +85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (96 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 1 test from 1 test suite ran. (512 ms total) +85: [==========] 1 test from 1 test suite ran. (194 ms total) 85: [ PASSED ] 1 test. -85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.96 sec +85/96 Test #85: MdrunCoordinationBasicTests2Ranks ............ Passed 0.52 sec test 86 Start 86: MdrunCoordinationCouplingTests1Rank @@ -303513,6 +303474,8 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303520,10 +303483,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303533,6 +303492,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303547,9 +303508,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 169.643 0.141 +86: Performance: 171.204 0.140 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303565,8 +303526,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -303574,6 +303533,8 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -303597,9 +303558,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.307 0.307 100.0 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 4.788 5.013 +86: Performance: 215.451 0.111 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303617,6 +303578,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303627,12 +303594,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: COM removal frequency is set to (5). @@ -303657,9 +303618,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.4 +86: Time: 0.004 0.005 98.9 86: (ns/day) (hour/ns) -86: Performance: 91.760 0.262 +86: Performance: 323.595 0.074 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303678,13 +303639,13 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303718,9 +303679,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.023 0.023 99.7 +86: Time: 0.008 0.008 99.3 86: (ns/day) (hour/ns) -86: Performance: 64.244 0.374 +86: Performance: 182.845 0.131 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303779,9 +303740,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.025 0.026 99.6 +86: Time: 0.008 0.008 99.4 86: (ns/day) (hour/ns) -86: Performance: 57.562 0.417 +86: Performance: 188.173 0.128 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -303840,12 +303801,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 165.407 0.145 +86: Performance: 256.563 0.094 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (537 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (75 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -303870,14 +303831,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -303885,9 +303838,17 @@ 86: determining the Verlet buffer size 86: 86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303902,9 +303863,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.0 +86: Time: 0.009 0.009 99.3 86: (ns/day) (hour/ns) -86: Performance: 185.532 0.129 +86: Performance: 167.335 0.143 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303933,6 +303894,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING @@ -303944,29 +303915,18 @@ 86: 86: 86: NOTE: Thread affinity was not set. -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.4 +86: Time: 0.005 0.005 98.9 86: (ns/day) (hour/ns) -86: Performance: 241.147 0.100 +86: Performance: 289.924 0.083 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Generated 1 of the 1 non-bonded parameter combinations -86: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 86: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303982,6 +303942,7 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: @@ -304020,9 +303981,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.7 +86: Time: 0.004 0.005 98.5 86: (ns/day) (hour/ns) -86: Performance: 234.484 0.102 +86: Performance: 322.984 0.074 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304054,10 +304015,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304067,6 +304024,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304081,9 +304042,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.2 +86: Time: 0.009 0.009 99.5 86: (ns/day) (hour/ns) -86: Performance: 113.492 0.211 +86: Performance: 162.232 0.148 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304115,10 +304076,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304128,6 +304085,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304142,9 +304103,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.1 +86: Time: 0.007 0.007 99.2 86: (ns/day) (hour/ns) -86: Performance: 150.127 0.160 +86: Performance: 222.268 0.108 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -304171,11 +304132,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304186,6 +304142,11 @@ 86: 86: This run will generate roughly 0 Mb of data 86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING @@ -304203,12 +304164,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.014 99.1 +86: Time: 0.006 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 108.781 0.221 +86: Performance: 225.886 0.106 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (144 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (72 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304225,6 +304186,14 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304233,16 +304202,8 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304257,9 +304218,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.039 0.039 99.8 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 37.774 0.635 +86: Performance: 220.612 0.109 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304275,6 +304236,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304284,15 +304251,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304307,9 +304268,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.018 99.4 +86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) -86: Performance: 83.634 0.287 +86: Performance: 308.972 0.078 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304322,6 +304283,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304329,6 +304295,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304340,28 +304316,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.2 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 77.599 0.309 +86: Performance: 298.638 0.080 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304375,14 +304336,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -304398,6 +304351,14 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304412,9 +304373,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.029 0.029 99.6 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 50.642 0.474 +86: Performance: 244.187 0.098 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304428,6 +304389,11 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -304435,16 +304401,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -86: Can not increase nstlist because an NVE ensemble is used -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304453,7 +304409,12 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process 86: Using 1 OpenMP thread 86: @@ -304465,9 +304426,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.009 98.7 +86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) -86: Performance: 171.705 0.140 +86: Performance: 245.462 0.098 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -304481,14 +304442,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -304504,6 +304457,14 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304518,12 +304479,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.014 98.6 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 108.331 0.222 +86: Performance: 236.373 0.102 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (257 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (60 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304540,6 +304501,14 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304550,14 +304519,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304572,9 +304533,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 120.012 0.200 +86: Performance: 234.145 0.103 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304590,12 +304551,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304606,6 +304561,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -304622,9 +304583,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.2 +86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) -86: Performance: 109.139 0.220 +86: Performance: 321.031 0.075 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304637,6 +304598,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (4) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -304644,6 +304610,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304655,28 +304631,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 97.8 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 309.764 0.077 +86: Performance: 279.025 0.086 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304727,9 +304688,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.3 +86: Time: 0.006 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 208.629 0.115 +86: Performance: 224.790 0.107 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304748,6 +304709,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -304758,12 +304725,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -304780,9 +304741,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.015 0.015 99.2 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 99.678 0.241 +86: Performance: 253.262 0.095 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -304801,13 +304762,13 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304816,9 +304777,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -304833,12 +304794,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.2 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 145.126 0.165 +86: Performance: 230.976 0.104 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (167 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (60 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -304883,9 +304844,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.137 0.137 99.9 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 10.737 2.235 +86: Performance: 163.493 0.147 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304901,6 +304862,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304909,7 +304871,6 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data 86: @@ -304928,13 +304889,10 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 21 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.020 0.020 99.5 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 74.722 0.321 +86: Performance: 224.119 0.107 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304952,7 +304910,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304963,6 +304920,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). @@ -304988,9 +304946,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) -86: Performance: 120.877 0.199 +86: Performance: 303.000 0.079 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305009,17 +304967,10 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). @@ -305030,6 +304981,13 @@ 86: 86: 86: There were 3 NOTEs +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305045,9 +305003,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.2 +86: Time: 0.007 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 122.767 0.195 +86: Performance: 195.562 0.123 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -305102,9 +305060,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 123.858 0.194 +86: Performance: 259.481 0.092 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -305123,7 +305081,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305134,6 +305091,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). @@ -305159,12 +305117,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.4 +86: Time: 0.010 0.010 99.6 86: (ns/day) (hour/ns) -86: Performance: 133.401 0.180 +86: Performance: 153.984 0.156 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (308 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (75 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -305182,8 +305140,23 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING @@ -305198,28 +305171,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.6 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 80.099 0.300 +86: Performance: 210.921 0.114 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305251,11 +305209,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305271,9 +305229,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 97.6 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 214.999 0.112 +86: Performance: 245.012 0.098 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305299,6 +305257,10 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305308,10 +305270,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305327,9 +305285,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.005 0.005 99.2 86: (ns/day) (hour/ns) -86: Performance: 158.635 0.151 +86: Performance: 311.314 0.077 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305354,9 +305312,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -305364,11 +305322,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305384,9 +305342,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.006 0.006 99.1 86: (ns/day) (hour/ns) -86: Performance: 174.161 0.138 +86: Performance: 237.576 0.101 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305411,6 +305369,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305421,7 +305380,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -305441,9 +305399,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 98.7 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 189.627 0.127 +86: Performance: 161.895 0.148 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -305498,12 +305456,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 134.678 0.178 +86: Performance: 187.332 0.128 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (161 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (73 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -305515,14 +305473,12 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305533,6 +305489,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305548,9 +305506,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 95.1 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 180.340 0.133 +86: Performance: 215.594 0.111 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305566,7 +305524,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305575,10 +305532,11 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305594,9 +305552,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.3 +86: Time: 0.005 0.005 99.4 86: (ns/day) (hour/ns) -86: Performance: 104.701 0.229 +86: Performance: 309.422 0.078 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305614,11 +305572,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -305627,6 +305583,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305642,9 +305600,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 121.286 0.198 +86: Performance: 342.255 0.070 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305663,11 +305621,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: @@ -305691,9 +305649,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 131.608 0.182 +86: Performance: 184.036 0.130 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305714,8 +305672,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305725,6 +305681,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305740,9 +305698,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.6 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 75.963 0.316 +86: Performance: 217.904 0.110 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -305763,8 +305721,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305774,6 +305730,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305789,12 +305747,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.019 95.4 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 76.918 0.312 +86: Performance: 171.409 0.140 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (182 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (69 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -305839,9 +305797,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 123.851 0.194 +86: Performance: 210.281 0.114 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305857,6 +305815,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305867,7 +305826,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -305885,9 +305843,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.014 99.1 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 108.200 0.222 +86: Performance: 250.982 0.096 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305903,6 +305861,9 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: @@ -305915,9 +305876,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305933,9 +305891,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.006 0.006 99.3 86: (ns/day) (hour/ns) -86: Performance: 201.954 0.119 +86: Performance: 244.420 0.098 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305952,6 +305910,9 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: @@ -305964,9 +305925,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -305982,9 +305940,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.4 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 91.095 0.263 +86: Performance: 209.473 0.115 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -306003,6 +305961,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306013,9 +305974,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306031,9 +305989,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.1 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 128.692 0.186 +86: Performance: 138.981 0.173 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -306050,6 +306008,9 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: @@ -306062,9 +306023,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306080,12 +306038,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.1 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 177.263 0.135 +86: Performance: 223.534 0.107 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (144 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (72 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -306105,12 +306063,14 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -306118,8 +306078,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306135,9 +306093,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 98.9 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 115.074 0.209 +86: Performance: 179.531 0.134 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306158,6 +306116,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306168,9 +306129,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306186,9 +306144,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.0 +86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) -86: Performance: 205.875 0.117 +86: Performance: 232.134 0.103 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306247,9 +306205,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.017 0.017 99.6 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 83.983 0.286 +86: Performance: 297.513 0.081 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306309,9 +306267,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 136.517 0.176 +86: Performance: 177.074 0.136 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306335,15 +306293,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306354,6 +306303,15 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: 86: 86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -306371,9 +306329,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.0 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 102.460 0.234 +86: Performance: 211.515 0.113 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -306397,16 +306355,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -306418,6 +306366,16 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306433,12 +306391,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.2 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 142.175 0.169 +86: Performance: 199.101 0.121 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (166 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (71 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -306461,11 +306419,6 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -306481,6 +306434,11 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306496,9 +306454,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.019 0.019 99.6 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 75.664 0.317 +86: Performance: 169.980 0.141 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306555,9 +306513,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.0 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 204.916 0.117 +86: Performance: 170.545 0.141 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306586,6 +306544,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306596,11 +306559,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306616,9 +306574,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 97.7 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 297.570 0.081 +86: Performance: 162.901 0.147 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306648,6 +306606,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306658,7 +306617,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: @@ -306678,9 +306636,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.017 99.5 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 89.013 0.270 +86: Performance: 241.469 0.099 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306712,6 +306670,7 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -306719,12 +306678,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306740,9 +306698,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.3 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 115.229 0.208 +86: Performance: 188.744 0.127 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -306802,12 +306760,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.8 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 227.563 0.105 +86: Performance: 241.838 0.099 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (133 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (75 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -306836,10 +306794,10 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -306857,9 +306815,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 98.3 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 187.452 0.128 +86: Performance: 158.770 0.151 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306880,9 +306838,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: +86: There were 3 NOTEs +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -306890,9 +306851,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306908,9 +306866,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.2 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 143.563 0.167 +86: Performance: 244.342 0.098 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306933,6 +306891,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306943,7 +306902,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -306961,9 +306919,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.006 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 121.662 0.197 +86: Performance: 225.168 0.107 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306987,19 +306945,19 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: +86: There were 3 NOTEs +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307015,9 +306973,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.2 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 92.384 0.260 +86: Performance: 223.623 0.107 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -307069,9 +307027,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 98.9 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 140.926 0.170 +86: Performance: 215.511 0.111 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -307123,12 +307081,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.7 +86: Time: 0.006 0.006 99.4 86: (ns/day) (hour/ns) -86: Performance: 216.686 0.111 +86: Performance: 239.014 0.100 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (131 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (66 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -307178,9 +307136,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.015 90.5 +86: Time: 0.007 0.007 99.4 86: (ns/day) (hour/ns) -86: Performance: 100.096 0.240 +86: Performance: 219.254 0.109 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307229,9 +307187,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.008 98.1 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 192.158 0.125 +86: Performance: 226.010 0.106 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307254,9 +307212,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -307265,8 +307225,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307282,9 +307240,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.018 0.018 99.4 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 79.889 0.300 +86: Performance: 165.416 0.145 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307336,9 +307294,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.2 +86: Time: 0.013 0.013 99.7 86: (ns/day) (hour/ns) -86: Performance: 137.024 0.175 +86: Performance: 114.913 0.209 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307372,9 +307330,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307390,9 +307348,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.0 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 175.886 0.136 +86: Performance: 182.331 0.132 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -307426,9 +307384,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 3 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307444,12 +307402,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.7 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 197.918 0.121 +86: Performance: 207.784 0.116 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (166 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (77 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -307476,9 +307434,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307494,9 +307452,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.007 0.007 99.7 86: (ns/day) (hour/ns) -86: Performance: 118.246 0.203 +86: Performance: 201.577 0.119 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307512,6 +307470,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307522,7 +307481,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -307540,9 +307498,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.9 +86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) -86: Performance: 279.227 0.086 +86: Performance: 230.199 0.104 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307596,9 +307554,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.7 +86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) -86: Performance: 197.658 0.121 +86: Performance: 265.109 0.091 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307653,9 +307611,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 117.703 0.204 +86: Performance: 171.247 0.140 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307710,9 +307668,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.4 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 235.335 0.102 +86: Performance: 160.658 0.149 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -307767,12 +307725,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.2 +86: Time: 0.021 0.021 99.9 86: (ns/day) (hour/ns) -86: Performance: 179.829 0.133 +86: Performance: 68.934 0.348 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (165 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (100 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -307825,9 +307783,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.1 +86: Time: 0.007 0.007 99.7 86: (ns/day) (hour/ns) -86: Performance: 178.289 0.135 +86: Performance: 200.645 0.120 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307859,11 +307817,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307879,9 +307837,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.5 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 197.975 0.121 +86: Performance: 174.972 0.137 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307915,11 +307873,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -307935,9 +307893,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.1 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 125.065 0.192 +86: Performance: 273.829 0.088 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307962,6 +307920,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307972,7 +307931,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -307992,9 +307950,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.006 0.006 99.5 86: (ns/day) (hour/ns) -86: Performance: 161.289 0.149 +86: Performance: 251.607 0.095 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -308019,9 +307977,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -308029,11 +307987,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308049,9 +308007,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 98.9 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 148.767 0.161 +86: Performance: 142.031 0.169 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -308086,11 +308044,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308106,12 +308064,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 98.8 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 166.215 0.144 +86: Performance: 204.135 0.118 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (173 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (73 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -308156,9 +308114,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 98.9 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 232.099 0.103 +86: Performance: 222.051 0.108 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308184,9 +308142,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308202,9 +308160,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 93.8 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 271.236 0.088 +86: Performance: 303.612 0.079 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308232,9 +308190,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data 86: 86: There were 2 NOTEs -86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308250,9 +308208,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.005 98.8 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 269.174 0.089 +86: Performance: 183.652 0.131 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308281,9 +308239,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308299,9 +308257,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.1 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 128.453 0.187 +86: Performance: 216.625 0.111 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308315,14 +308273,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308333,6 +308289,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308348,9 +308306,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 162.125 0.148 +86: Performance: 188.773 0.127 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -308369,7 +308327,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308378,6 +308335,7 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data 86: @@ -308397,12 +308355,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 98.4 +86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) -86: Performance: 204.128 0.118 +86: Performance: 232.466 0.103 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (158 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (68 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -308421,8 +308379,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308431,6 +308387,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -308447,9 +308405,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 168.663 0.142 +86: Performance: 170.422 0.141 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308465,6 +308423,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308475,7 +308434,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -308493,9 +308451,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 97.0 +86: Time: 0.005 0.005 99.3 86: (ns/day) (hour/ns) -86: Performance: 118.843 0.202 +86: Performance: 317.737 0.076 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308515,8 +308473,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308526,6 +308482,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308541,9 +308499,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 2.213 2.214 100.0 +86: Time: 0.005 0.005 99.5 86: (ns/day) (hour/ns) -86: Performance: 0.664 36.169 +86: Performance: 300.517 0.080 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308562,6 +308520,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308572,7 +308531,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -308590,9 +308548,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.155 0.155 99.9 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 9.499 2.526 +86: Performance: 222.260 0.108 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308606,14 +308564,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308624,6 +308580,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -308639,9 +308597,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.060 0.060 99.9 +86: Time: 0.006 0.006 99.6 86: (ns/day) (hour/ns) -86: Performance: 24.487 0.980 +86: Performance: 229.138 0.105 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -308660,6 +308618,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -308670,7 +308629,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -308688,28 +308646,13 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.917 0.917 100.0 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 1.602 14.985 +86: Performance: 193.687 0.124 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (4077 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (65 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308720,6 +308663,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308727,6 +308675,16 @@ 86: determining the Verlet buffer size 86: 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -308742,9 +308700,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.960 0.960 100.0 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 1.530 15.687 +86: Performance: 127.994 0.188 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308755,6 +308713,11 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308762,13 +308725,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308778,6 +308734,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308792,9 +308750,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.355 0.355 100.0 +86: Time: 0.005 0.005 99.7 86: (ns/day) (hour/ns) -86: Performance: 4.140 5.797 +86: Performance: 292.484 0.082 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308810,8 +308768,6 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308819,16 +308775,6 @@ 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. @@ -308838,6 +308784,18 @@ 86: 86: 86: There were 4 NOTEs +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308852,9 +308810,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.093 0.093 99.9 +86: Time: 0.007 0.007 99.8 86: (ns/day) (hour/ns) -86: Performance: 15.760 1.523 +86: Performance: 224.348 0.107 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308880,16 +308838,6 @@ 86: determining the Verlet buffer size 86: 86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 100. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 100. -86: -86: -86: There were 4 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308899,6 +308847,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 100. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 100. +86: +86: +86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308913,9 +308871,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.411 0.411 100.0 +86: Time: 0.009 0.009 99.8 86: (ns/day) (hour/ns) -86: Performance: 3.575 6.713 +86: Performance: 158.676 0.151 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308929,6 +308887,11 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -308936,21 +308899,6 @@ 86: determining the Verlet buffer size 86: 86: -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 100. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 100. -86: -86: -86: There were 4 NOTEs -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308960,6 +308908,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 100. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 100. +86: +86: +86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308974,9 +308932,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.286 0.286 100.0 +86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) -86: Performance: 5.127 4.681 +86: Performance: 142.307 0.169 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308995,12 +308953,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309008,6 +308960,12 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data @@ -309035,12 +308993,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.375 0.375 100.0 +86: Time: 0.011 0.011 99.9 86: (ns/day) (hour/ns) -86: Performance: 3.920 6.123 +86: Performance: 127.866 0.188 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (3117 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (81 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309078,11 +309036,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309097,9 +309055,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.692 0.692 100.0 +86: Time: 0.011 0.011 99.9 86: (ns/day) (hour/ns) -86: Performance: 2.122 11.310 +86: Performance: 131.513 0.182 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309128,6 +309086,10 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309137,10 +309099,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309155,9 +309113,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.4 +86: Time: 0.008 0.008 99.8 86: (ns/day) (hour/ns) -86: Performance: 139.317 0.172 +86: Performance: 181.970 0.132 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309181,6 +309139,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309190,17 +309154,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309215,9 +309173,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.4 +86: Time: 0.006 0.006 99.7 86: (ns/day) (hour/ns) -86: Performance: 145.424 0.165 +86: Performance: 263.589 0.091 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309237,6 +309195,9 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309247,9 +309208,6 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: @@ -309276,9 +309234,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) -86: Performance: 128.678 0.187 +86: Performance: 141.305 0.170 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309298,6 +309256,9 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Generated 1 of the 1 non-bonded parameter combinations +86: +86: Excluding 1 bonded neighbours molecule type 'Argon' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -309305,6 +309266,18 @@ 86: determining the Verlet buffer size 86: 86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data +86: 86: There were 3 NOTEs 86: 86: There was 1 WARNING @@ -309318,28 +309291,13 @@ 86: NOTE: Thread affinity was not set. 86: starting mdrun 'Argon' 86: 16 steps, 0.0 ps. -86: Generated 1 of the 1 non-bonded parameter combinations -86: -86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.4 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 152.219 0.158 +86: Performance: 180.097 0.133 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -309364,14 +309322,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: +86: NVE simulation: will use the initial temperature of 68 +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -309380,6 +309335,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: .810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: @@ -309398,12 +309356,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.4 +86: Time: 0.009 0.009 99.8 86: (ns/day) (hour/ns) -86: Performance: 165.946 0.145 +86: Performance: 164.432 0.146 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (816 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (78 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -309422,12 +309380,14 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: There were 3 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -309436,8 +309396,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309452,9 +309410,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.012 98.4 +86: Time: 0.013 0.013 99.9 86: (ns/day) (hour/ns) -86: Performance: 126.154 0.190 +86: Performance: 111.917 0.214 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309470,8 +309428,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -309480,14 +309446,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309502,9 +309460,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.007 0.007 99.8 86: (ns/day) (hour/ns) -86: Performance: 187.320 0.128 +86: Performance: 200.534 0.120 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309524,12 +309482,14 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: There were 3 NOTEs 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -309538,8 +309498,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309554,9 +309512,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.008 0.008 99.8 86: (ns/day) (hour/ns) -86: Performance: 184.162 0.130 +86: Performance: 178.139 0.135 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309575,6 +309533,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309584,15 +309548,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: 86: There were 3 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -309607,9 +309565,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.4 +86: Time: 0.011 0.011 99.9 86: (ns/day) (hour/ns) -86: Performance: 123.853 0.194 +86: Performance: 138.902 0.173 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309660,9 +309618,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.4 +86: Time: 0.030 0.030 99.9 86: (ns/day) (hour/ns) -86: Performance: 146.870 0.163 +86: Performance: 49.624 0.484 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -309681,6 +309639,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -309691,12 +309655,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: There were 3 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -309713,12 +309671,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.5 +86: Time: 0.023 0.023 99.9 86: (ns/day) (hour/ns) -86: Performance: 138.409 0.173 +86: Performance: 64.135 0.374 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (115 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (119 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -309737,17 +309695,17 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309763,9 +309721,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 98.7 +86: Time: 0.015 0.015 99.7 86: (ns/day) (hour/ns) -86: Performance: 145.727 0.165 +86: Performance: 98.770 0.243 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309786,12 +309744,12 @@ 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -309809,9 +309767,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.005 0.006 99.0 +86: Time: 0.012 0.012 99.7 86: (ns/day) (hour/ns) -86: Performance: 266.623 0.090 +86: Performance: 120.699 0.199 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309829,6 +309787,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309837,7 +309796,6 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data 86: @@ -309865,9 +309823,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.006 0.006 99.1 +86: Time: 0.019 0.019 99.8 86: (ns/day) (hour/ns) -86: Performance: 226.551 0.106 +86: Performance: 79.060 0.304 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309922,9 +309880,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.4 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 148.502 0.162 +86: Performance: 148.699 0.161 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309938,7 +309896,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -309946,6 +309903,7 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -309979,9 +309937,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.3 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 160.149 0.150 +86: Performance: 155.787 0.154 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -310008,9 +309966,9 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). @@ -310036,12 +309994,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.008 99.3 +86: Time: 0.009 0.009 99.8 86: (ns/day) (hour/ns) -86: Performance: 191.811 0.125 +86: Performance: 155.811 0.154 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (105 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (106 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -310066,7 +310024,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -310075,6 +310032,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -310094,9 +310052,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.1 +86: Time: 0.016 0.016 99.8 86: (ns/day) (hour/ns) -86: Performance: 137.348 0.175 +86: Performance: 89.224 0.269 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310118,6 +310076,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310128,7 +310087,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -310148,9 +310106,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.007 0.007 99.1 +86: Time: 0.010 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 198.460 0.121 +86: Performance: 139.601 0.172 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310184,11 +310142,11 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310204,9 +310162,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.125 0.125 99.9 +86: Time: 0.006 0.006 99.7 86: (ns/day) (hour/ns) -86: Performance: 11.749 2.043 +86: Performance: 243.146 0.099 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310231,10 +310189,10 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -310261,9 +310219,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.3 +86: Time: 0.012 0.012 99.6 86: (ns/day) (hour/ns) -86: Performance: 161.205 0.149 +86: Performance: 124.560 0.193 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310288,7 +310246,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310297,6 +310254,7 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: This run will generate roughly 0 Mb of data 86: @@ -310318,9 +310276,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.4 +86: Time: 0.023 0.023 99.8 86: (ns/day) (hour/ns) -86: Performance: 139.554 0.172 +86: Performance: 64.289 0.373 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -310343,14 +310301,14 @@ 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' -86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING 86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310375,12 +310333,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.3 +86: Time: 0.014 0.014 99.8 86: (ns/day) (hour/ns) -86: Performance: 166.552 0.144 +86: Performance: 108.107 0.222 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (230 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (113 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -310425,9 +310383,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.1 +86: Time: 0.011 0.011 99.7 86: (ns/day) (hour/ns) -86: Performance: 109.713 0.219 +86: Performance: 128.431 0.187 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310471,9 +310429,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.009 99.1 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 171.681 0.140 +86: Performance: 161.899 0.148 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310491,6 +310449,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310501,9 +310462,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310519,9 +310477,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.3 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 153.092 0.157 +86: Performance: 198.173 0.121 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310542,7 +310500,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -310551,6 +310508,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -310568,9 +310526,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.010 99.3 +86: Time: 0.008 0.008 99.5 86: (ns/day) (hour/ns) -86: Performance: 154.223 0.156 +86: Performance: 181.178 0.132 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310584,14 +310542,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310601,6 +310557,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -310617,9 +310575,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.008 0.009 99.2 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 172.276 0.139 +86: Performance: 145.211 0.165 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -310633,9 +310591,6 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -310651,6 +310606,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -310666,12 +310624,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.1 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 163.138 0.147 +86: Performance: 187.509 0.128 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (116 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (83 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -310688,6 +310646,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310698,7 +310657,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -310716,9 +310674,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.1 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 139.506 0.172 +86: Performance: 143.627 0.167 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310734,6 +310692,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310741,7 +310700,6 @@ 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data @@ -310762,9 +310720,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 98.9 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 123.846 0.194 +86: Performance: 213.568 0.112 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310818,9 +310776,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.011 0.011 99.3 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 127.967 0.188 +86: Performance: 200.697 0.120 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310834,22 +310792,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310859,6 +310807,16 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -310875,9 +310833,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.012 0.012 99.6 86: (ns/day) (hour/ns) -86: Performance: 162.377 0.148 +86: Performance: 125.450 0.191 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310932,9 +310890,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.013 0.013 99.4 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 110.182 0.218 +86: Performance: 197.982 0.121 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -310989,12 +310947,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 96.5 +86: Time: 0.008 0.008 99.6 86: (ns/day) (hour/ns) -86: Performance: 120.423 0.199 +86: Performance: 183.723 0.131 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (150 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (76 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -311010,8 +310968,6 @@ 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: -86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -311023,6 +310979,10 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 4 NOTEs +86: +86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311032,8 +310992,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311049,9 +311007,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.014 0.014 99.3 +86: Time: 0.009 0.009 99.6 86: (ns/day) (hour/ns) -86: Performance: 106.710 0.225 +86: Performance: 167.467 0.143 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311079,8 +311037,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 4 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311090,6 +311046,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 4 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311105,9 +311063,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 98.9 +86: Time: 0.007 0.007 99.5 86: (ns/day) (hour/ns) -86: Performance: 157.198 0.153 +86: Performance: 208.037 0.115 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311126,8 +311084,6 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -311139,6 +311095,8 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -311171,9 +311129,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.134 0.134 99.9 +86: Time: 0.010 0.010 99.4 86: (ns/day) (hour/ns) -86: Performance: 10.984 2.185 +86: Performance: 143.396 0.167 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311238,9 +311196,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.011 99.1 +86: Time: 0.010 0.010 99.7 86: (ns/day) (hour/ns) -86: Performance: 139.434 0.172 +86: Performance: 151.359 0.159 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311305,9 +311263,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.016 0.016 99.4 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 92.314 0.260 +86: Performance: 165.372 0.145 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -311329,12 +311287,6 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -311346,6 +311298,12 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: This run will generate roughly 0 Mb of data 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -311372,12 +311330,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.013 99.1 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 117.394 0.204 +86: Performance: 154.723 0.155 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (255 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (80 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -311394,7 +311352,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311405,6 +311362,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -311422,9 +311380,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.009 0.009 99.2 +86: Time: 0.011 0.011 99.8 86: (ns/day) (hour/ns) -86: Performance: 163.654 0.147 +86: Performance: 136.396 0.176 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311435,9 +311393,6 @@ 86: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: Setting nstcalcenergy (100) equal to nstenergy (1) 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -311453,6 +311408,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311468,9 +311426,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.010 0.010 99.2 +86: Time: 0.007 0.007 99.6 86: (ns/day) (hour/ns) -86: Performance: 149.453 0.161 +86: Performance: 196.642 0.122 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311488,7 +311446,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311499,6 +311456,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -311516,9 +311474,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.012 0.012 99.3 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 124.464 0.193 +86: Performance: 193.620 0.124 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311537,9 +311495,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311550,6 +311505,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311565,9 +311523,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.369 1.369 100.0 +86: Time: 0.008 0.008 99.7 86: (ns/day) (hour/ns) -86: Performance: 1.073 22.366 +86: Performance: 187.184 0.128 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311586,6 +311544,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311596,9 +311557,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311614,9 +311572,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.328 1.328 100.0 +86: Time: 0.010 0.010 99.8 86: (ns/day) (hour/ns) -86: Performance: 1.106 21.705 +86: Performance: 150.596 0.159 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -311630,14 +311588,12 @@ 86: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 86: setting nstcomm equal to nstcalcenergy for less overhead 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -311648,6 +311604,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs 86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -311663,18 +311621,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 2.672 2.672 100.0 +86: Time: 0.009 0.009 99.7 86: (ns/day) (hour/ns) -86: Performance: 0.550 43.654 +86: Performance: 160.558 0.149 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (6657 ms) -86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (18655 ms total) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (77 ms) +86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1976 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 25 tests from 1 test suite ran. (18724 ms total) +86: [==========] 25 tests from 1 test suite ran. (2078 ms total) 86: [ PASSED ] 25 tests. -86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 19.17 sec +86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 2.39 sec test 87 Start 87: MdrunCoordinationCouplingTests2Ranks @@ -311736,20 +311694,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 7.1%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.7%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 4.344 2.172 200.0 +87: Time: 0.055 0.028 199.5 87: (ns/day) (hour/ns) -87: Performance: 0.676 35.492 +87: Performance: 52.984 0.453 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311765,13 +311722,13 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311780,9 +311737,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -311801,25 +311758,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.506 0.766 196.6 +87: Time: 0.015 0.008 198.4 87: (ns/day) (hour/ns) -87: Performance: 1.917 12.522 +87: Performance: 192.968 0.124 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311834,8 +311790,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311843,6 +311797,8 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -311879,23 +311835,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.789 0.895 200.0 +87: Time: 0.037 0.018 199.3 87: (ns/day) (hour/ns) -87: Performance: 1.641 14.621 +87: Performance: 79.571 0.302 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311918,8 +311874,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -311930,6 +311884,8 @@ 87: 87: There were 4 NOTEs 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -311956,21 +311912,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 5.5%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.0%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 16%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.420 0.210 199.9 +87: Time: 0.016 0.008 198.1 87: (ns/day) (hour/ns) -87: Performance: 6.990 3.434 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Performance: 186.988 0.128 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -311995,16 +311951,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -312014,6 +311960,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312033,18 +311989,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 198.0 +87: Time: 0.015 0.008 198.3 87: (ns/day) (hour/ns) -87: Performance: 152.418 0.157 +87: Performance: 194.065 0.124 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -312110,23 +312066,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 20%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 198.0 +87: Time: 0.021 0.010 198.4 87: (ns/day) (hour/ns) -87: Performance: 227.458 0.106 +87: Performance: 141.282 0.170 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (4858 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (182 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312149,18 +312105,18 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: @@ -312188,18 +312144,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.2%. +87: The balanceable part of the MD step is 33%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 198.1 +87: Time: 0.016 0.008 191.7 87: (ns/day) (hour/ns) -87: Performance: 233.910 0.103 +87: Performance: 177.690 0.135 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312228,10 +312184,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312241,6 +312193,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312260,23 +312216,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.4%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 1.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 42 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 197.1 +87: Time: 0.025 0.012 198.9 87: (ns/day) (hour/ns) -87: Performance: 392.419 0.061 +87: Performance: 118.504 0.203 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312336,23 +312292,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.7%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 187.5 +87: Time: 0.012 0.006 197.7 87: (ns/day) (hour/ns) -87: Performance: 378.183 0.063 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Performance: 235.371 0.102 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312385,15 +312341,15 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312413,21 +312369,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 192.5 +87: Time: 0.015 0.008 198.3 87: (ns/day) (hour/ns) -87: Performance: 221.732 0.108 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Performance: 192.473 0.125 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312489,23 +312445,22 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 6.0%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.6%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.8 +87: Time: 0.027 0.014 199.0 87: (ns/day) (hour/ns) -87: Performance: 279.633 0.086 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Performance: 106.512 0.225 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -312538,10 +312493,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -312549,6 +312500,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312568,23 +312523,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 24%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 191.6 +87: Time: 0.014 0.007 197.4 87: (ns/day) (hour/ns) -87: Performance: 259.328 0.093 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +87: Performance: 205.833 0.117 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (66 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (94 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -312616,9 +312571,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312638,18 +312593,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. +87: Average load imbalance: 1.1%. 87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.6 +87: Time: 0.031 0.015 199.1 87: (ns/day) (hour/ns) -87: Performance: 283.363 0.085 +87: Performance: 95.538 0.251 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312702,23 +312657,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. +87: Average load imbalance: 2.6%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Part of the total run time spent waiting due to load imbalance: 1.4%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 197.1 +87: Time: 0.014 0.007 198.2 87: (ns/day) (hour/ns) -87: Performance: 394.847 0.061 +87: Performance: 202.798 0.118 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312770,23 +312725,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 195.4 +87: Time: 0.181 0.093 195.7 87: (ns/day) (hour/ns) -87: Performance: 387.154 0.062 +87: Performance: 15.868 1.512 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312809,8 +312764,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312820,6 +312773,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312838,20 +312793,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 5.6%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.3%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 3.0%. +87: The balanceable part of the MD step is 9%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 197.4 +87: Time: 0.022 0.011 198.5 87: (ns/day) (hour/ns) -87: Performance: 257.852 0.093 +87: Performance: 132.165 0.182 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -312879,8 +312833,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312890,6 +312842,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312908,20 +312862,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 6.8%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.9%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.9 +87: Time: 0.016 0.008 198.3 87: (ns/day) (hour/ns) -87: Performance: 271.823 0.088 +87: Performance: 184.104 0.130 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -312949,8 +312902,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312960,6 +312911,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312978,25 +312931,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 7.2%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.9%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.8 +87: Time: 0.016 0.008 198.4 87: (ns/day) (hour/ns) -87: Performance: 268.132 0.090 +87: Performance: 178.589 0.134 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (65 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (178 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313013,12 +312965,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313026,11 +312972,17 @@ 87: determining the Verlet buffer size 87: 87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: -87: There were 3 NOTEs +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -313050,18 +313002,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 198.2 +87: Time: 0.035 0.018 199.1 87: (ns/day) (hour/ns) -87: Performance: 253.470 0.095 +87: Performance: 83.832 0.286 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313114,23 +313066,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 195.0 +87: Time: 0.012 0.006 197.9 87: (ns/day) (hour/ns) -87: Performance: 325.329 0.074 +87: Performance: 239.047 0.100 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313182,23 +313134,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.3 +87: Time: 0.016 0.008 198.4 87: (ns/day) (hour/ns) -87: Performance: 347.526 0.069 +87: Performance: 186.405 0.129 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313251,18 +313203,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.9 +87: Time: 0.021 0.011 198.8 87: (ns/day) (hour/ns) -87: Performance: 291.267 0.082 +87: Performance: 139.138 0.172 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -313320,21 +313272,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 196.6 +87: Time: 0.014 0.007 197.8 87: (ns/day) (hour/ns) -87: Performance: 250.492 0.096 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +87: Performance: 206.226 0.116 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -313389,23 +313341,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.006 196.9 +87: Time: 0.012 0.006 198.0 87: (ns/day) (hour/ns) -87: Performance: 231.340 0.104 +87: Performance: 235.772 0.102 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (62 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (98 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -313456,9 +313408,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 198.6 +87: Time: 0.018 0.009 198.7 87: (ns/day) (hour/ns) -87: Performance: 213.988 0.112 +87: Performance: 158.183 0.152 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313504,18 +313456,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 40 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.3 +87: Time: 0.019 0.009 198.1 87: (ns/day) (hour/ns) -87: Performance: 314.734 0.076 +87: Performance: 155.013 0.155 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313568,18 +313520,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.5 +87: Time: 0.012 0.006 198.1 87: (ns/day) (hour/ns) -87: Performance: 369.252 0.065 +87: Performance: 247.782 0.097 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313597,16 +313549,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313616,6 +313558,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313637,9 +313589,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.8 +87: Time: 0.022 0.011 198.9 87: (ns/day) (hour/ns) -87: Performance: 162.572 0.148 +87: Performance: 130.911 0.183 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -313662,16 +313614,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -313681,6 +313623,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313698,13 +313650,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.4 +87: Time: 0.019 0.010 198.7 87: (ns/day) (hour/ns) -87: Performance: 234.671 0.102 +87: Performance: 149.884 0.160 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -313767,14 +313719,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.010 199.0 +87: Time: 0.018 0.009 198.5 87: (ns/day) (hour/ns) -87: Performance: 142.331 0.169 +87: Performance: 165.993 0.145 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (79 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (91 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -313829,13 +313781,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.039 0.020 199.3 +87: Time: 0.035 0.017 199.2 87: (ns/day) (hour/ns) -87: Performance: 74.157 0.324 +87: Performance: 84.517 0.284 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313867,11 +313819,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313889,18 +313841,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.039 0.019 199.2 +87: Time: 0.021 0.011 198.7 87: (ns/day) (hour/ns) -87: Performance: 75.650 0.317 +87: Performance: 136.929 0.175 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313953,18 +313905,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.040 0.020 199.3 +87: Time: 0.011 0.006 197.8 87: (ns/day) (hour/ns) -87: Performance: 72.751 0.330 +87: Performance: 253.585 0.095 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314018,17 +313970,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.053 0.027 199.4 +87: Time: 0.014 0.007 198.1 87: (ns/day) (hour/ns) -87: Performance: 55.390 0.433 +87: Performance: 213.140 0.113 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314053,6 +314005,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314062,10 +314018,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314083,17 +314035,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.023 198.9 +87: Time: 0.020 0.010 198.7 87: (ns/day) (hour/ns) -87: Performance: 63.573 0.378 +87: Performance: 143.160 0.168 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314126,11 +314078,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314148,18 +314100,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.048 0.024 199.2 +87: Time: 0.016 0.008 198.6 87: (ns/day) (hour/ns) -87: Performance: 61.187 0.392 +87: Performance: 179.170 0.134 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (186 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (92 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -314206,13 +314158,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.041 0.021 198.9 +87: Time: 0.023 0.011 198.9 87: (ns/day) (hour/ns) -87: Performance: 71.136 0.337 +87: Performance: 129.637 0.185 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314258,18 +314210,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.050 0.025 199.1 +87: Time: 0.012 0.006 197.9 87: (ns/day) (hour/ns) -87: Performance: 58.459 0.411 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Performance: 239.242 0.100 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314314,18 +314266,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.053 0.027 199.1 +87: Time: 0.012 0.006 196.9 87: (ns/day) (hour/ns) -87: Performance: 55.094 0.436 +87: Performance: 240.799 0.100 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314371,13 +314323,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.057 0.029 199.2 +87: Time: 0.014 0.007 198.2 87: (ns/day) (hour/ns) -87: Performance: 51.081 0.470 +87: Performance: 207.337 0.116 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -314400,6 +314352,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314409,8 +314363,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314432,13 +314384,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.016 0.008 197.9 +87: Time: 0.021 0.011 198.8 87: (ns/day) (hour/ns) -87: Performance: 179.489 0.134 +87: Performance: 139.863 0.172 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314485,18 +314437,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 198.5 +87: Time: 0.013 0.007 198.2 87: (ns/day) (hour/ns) -87: Performance: 159.723 0.150 +87: Performance: 221.489 0.108 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (163 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (84 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -314543,13 +314495,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.0 +87: Time: 0.024 0.012 198.9 87: (ns/day) (hour/ns) -87: Performance: 247.498 0.097 +87: Performance: 123.427 0.194 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314565,6 +314517,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314575,7 +314528,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -314599,14 +314551,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.6 +87: Time: 0.010 0.005 197.2 87: (ns/day) (hour/ns) -87: Performance: 349.924 0.069 +87: Performance: 280.135 0.086 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314623,8 +314575,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314634,6 +314584,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314651,18 +314603,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.2 +87: Time: 0.056 0.028 199.4 87: (ns/day) (hour/ns) -87: Performance: 296.190 0.081 +87: Performance: 52.541 0.457 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314680,6 +314632,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314689,8 +314643,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314708,13 +314660,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 196.0 +87: Time: 0.015 0.008 197.6 87: (ns/day) (hour/ns) -87: Performance: 267.718 0.090 +87: Performance: 195.817 0.123 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -314745,9 +314697,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314765,17 +314717,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 196.2 +87: Time: 0.018 0.009 198.4 87: (ns/day) (hour/ns) -87: Performance: 258.653 0.093 +87: Performance: 162.403 0.148 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314802,9 +314754,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314822,18 +314774,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.1 +87: Time: 0.015 0.008 197.7 87: (ns/day) (hour/ns) -87: Performance: 275.494 0.087 +87: Performance: 187.958 0.128 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (71 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (107 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -314889,9 +314841,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.2 +87: Time: 0.014 0.007 198.1 87: (ns/day) (hour/ns) -87: Performance: 271.655 0.088 +87: Performance: 207.630 0.116 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314942,18 +314894,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.8 +87: Time: 0.013 0.007 198.2 87: (ns/day) (hour/ns) -87: Performance: 351.351 0.068 +87: Performance: 223.206 0.108 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315011,18 +314963,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.7 +87: Time: 0.012 0.006 198.2 87: (ns/day) (hour/ns) -87: Performance: 304.159 0.079 +87: Performance: 247.309 0.097 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315081,17 +315033,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.1 +87: Time: 0.019 0.010 198.7 87: (ns/day) (hour/ns) -87: Performance: 312.158 0.077 +87: Performance: 154.302 0.156 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315113,6 +315065,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315121,7 +315074,6 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -315151,16 +315103,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 196.4 +87: Time: 0.015 0.008 198.0 87: (ns/day) (hour/ns) -87: Performance: 315.806 0.076 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +87: Performance: 193.589 0.124 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -315185,16 +315137,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -315204,6 +315146,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315221,18 +315173,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 195.3 +87: Time: 0.021 0.011 198.8 87: (ns/day) (hour/ns) -87: Performance: 312.237 0.077 +87: Performance: 136.314 0.176 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (60 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (79 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -315292,13 +315244,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 197.7 +87: Time: 0.016 0.008 198.4 87: (ns/day) (hour/ns) -87: Performance: 239.209 0.100 +87: Performance: 176.711 0.136 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315327,10 +315279,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315340,6 +315288,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315357,18 +315309,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.2 +87: Time: 0.015 0.007 198.1 87: (ns/day) (hour/ns) -87: Performance: 367.106 0.065 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 200.367 0.120 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315394,6 +315346,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315404,7 +315357,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: @@ -315426,18 +315378,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.1 +87: Time: 0.012 0.006 198.0 87: (ns/day) (hour/ns) -87: Performance: 368.743 0.065 +87: Performance: 240.053 0.100 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315459,12 +315411,12 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315496,17 +315448,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 194.2 +87: Time: 0.016 0.008 197.8 87: (ns/day) (hour/ns) -87: Performance: 199.043 0.121 +87: Performance: 186.146 0.129 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315536,10 +315488,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315549,6 +315497,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315566,13 +315518,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 47 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 196.0 +87: Time: 0.021 0.010 198.2 87: (ns/day) (hour/ns) -87: Performance: 247.936 0.097 +87: Performance: 140.321 0.171 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file @@ -315614,11 +315566,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315636,18 +315588,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.0 +87: Time: 0.018 0.009 198.0 87: (ns/day) (hour/ns) -87: Performance: 336.681 0.071 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +87: Performance: 164.814 0.146 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (65 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (84 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -315699,13 +315651,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.3 +87: Time: 0.018 0.009 198.3 87: (ns/day) (hour/ns) -87: Performance: 315.418 0.076 +87: Performance: 159.460 0.151 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315756,18 +315708,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.2 +87: Time: 0.012 0.006 197.9 87: (ns/day) (hour/ns) -87: Performance: 353.640 0.068 +87: Performance: 237.499 0.101 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315817,18 +315769,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.8 +87: Time: 0.010 0.005 196.4 87: (ns/day) (hour/ns) -87: Performance: 381.567 0.063 +87: Performance: 278.823 0.086 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315851,8 +315803,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315862,6 +315812,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315879,13 +315831,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.0 +87: Time: 0.038 0.019 199.1 87: (ns/day) (hour/ns) -87: Performance: 342.808 0.070 +87: Performance: 76.219 0.315 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file @@ -315913,8 +315865,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315924,6 +315874,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315941,16 +315893,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 195.2 +87: Time: 0.022 0.011 198.4 87: (ns/day) (hour/ns) -87: Performance: 325.871 0.074 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +87: Performance: 132.012 0.182 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -315975,8 +315927,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315986,6 +315936,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316003,18 +315955,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.2 +87: Time: 0.017 0.009 198.5 87: (ns/day) (hour/ns) -87: Performance: 333.320 0.072 +87: Performance: 168.999 0.142 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (56 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (96 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -316038,8 +315990,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316049,6 +315999,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316066,13 +316018,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.1 +87: Time: 0.015 0.008 198.2 87: (ns/day) (hour/ns) -87: Performance: 320.672 0.075 +87: Performance: 192.898 0.124 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316123,18 +316075,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.003 196.2 +87: Time: 0.026 0.013 198.9 87: (ns/day) (hour/ns) -87: Performance: 427.344 0.056 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Performance: 112.164 0.214 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316152,9 +316104,9 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316184,18 +316136,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 194.1 +87: Time: 0.013 0.007 197.9 87: (ns/day) (hour/ns) -87: Performance: 398.280 0.060 +87: Performance: 220.743 0.109 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316226,9 +316178,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316246,13 +316198,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 195.6 +87: Time: 0.015 0.008 196.9 87: (ns/day) (hour/ns) -87: Performance: 296.982 0.081 +87: Performance: 189.656 0.127 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -316276,9 +316228,9 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316308,16 +316260,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 195.9 +87: Time: 0.018 0.009 198.2 87: (ns/day) (hour/ns) -87: Performance: 295.820 0.081 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +87: Performance: 158.075 0.152 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -316348,11 +316300,11 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: -87: There were 3 NOTEs 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316370,18 +316322,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 195.5 +87: Time: 0.013 0.006 197.8 87: (ns/day) (hour/ns) -87: Performance: 307.246 0.078 +87: Performance: 227.496 0.105 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (59 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (91 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316428,13 +316380,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.1 +87: Time: 0.018 0.009 198.4 87: (ns/day) (hour/ns) -87: Performance: 301.340 0.080 +87: Performance: 166.103 0.144 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316454,8 +316406,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: There were 2 NOTEs -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -316463,6 +316413,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316480,18 +316432,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 196.2 +87: Time: 0.011 0.005 197.4 87: (ns/day) (hour/ns) -87: Performance: 407.258 0.059 +87: Performance: 267.080 0.090 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316544,18 +316496,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.8 +87: Time: 0.011 0.005 197.9 87: (ns/day) (hour/ns) -87: Performance: 380.436 0.063 +87: Performance: 271.458 0.088 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316609,16 +316561,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 198.0 +87: Time: 0.016 0.008 198.5 87: (ns/day) (hour/ns) -87: Performance: 306.948 0.078 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 182.043 0.132 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316644,6 +316596,10 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -316653,10 +316609,6 @@ 87: 87: 87: There were 3 NOTEs -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316674,16 +316626,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.6 +87: Time: 0.013 0.007 198.2 87: (ns/day) (hour/ns) -87: Performance: 341.317 0.070 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 218.205 0.110 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -316711,6 +316663,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -316720,8 +316674,6 @@ 87: 87: 87: There were 3 NOTEs -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316739,18 +316691,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.9 +87: Time: 0.014 0.007 198.4 87: (ns/day) (hour/ns) -87: Performance: 352.296 0.068 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +87: Performance: 210.802 0.114 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (54 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (72 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -316783,11 +316735,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316805,13 +316757,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.9 +87: Time: 0.014 0.007 198.2 87: (ns/day) (hour/ns) -87: Performance: 296.475 0.081 +87: Performance: 204.020 0.118 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316843,11 +316795,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316865,18 +316817,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 195.1 +87: Time: 0.012 0.006 197.9 87: (ns/day) (hour/ns) -87: Performance: 414.046 0.058 +87: Performance: 245.432 0.098 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316895,13 +316847,9 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316912,6 +316860,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316929,18 +316881,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 194.7 +87: Time: 0.009 0.005 197.5 87: (ns/day) (hour/ns) -87: Performance: 412.480 0.058 +87: Performance: 318.155 0.075 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316960,13 +316912,9 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316977,6 +316925,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316994,17 +316946,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 195.4 +87: Time: 0.014 0.007 197.7 87: (ns/day) (hour/ns) -87: Performance: 328.512 0.073 +87: Performance: 209.758 0.114 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317027,7 +316979,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317038,6 +316989,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -317059,13 +317011,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 195.6 +87: Time: 0.017 0.008 198.1 87: (ns/day) (hour/ns) -87: Performance: 328.661 0.073 +87: Performance: 175.089 0.137 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file @@ -317098,15 +317050,15 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317124,18 +317076,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.0 +87: Time: 0.016 0.008 198.4 87: (ns/day) (hour/ns) -87: Performance: 290.841 0.083 +87: Performance: 180.240 0.133 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (57 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (75 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -317182,13 +317134,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 197.4 +87: Time: 0.014 0.007 197.9 87: (ns/day) (hour/ns) -87: Performance: 309.741 0.077 +87: Performance: 210.774 0.114 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317204,12 +317156,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: There were 2 NOTEs -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -317217,6 +317166,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317234,18 +317186,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.5 +87: Time: 0.034 0.017 199.1 87: (ns/day) (hour/ns) -87: Performance: 353.661 0.068 +87: Performance: 87.046 0.276 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317262,6 +317214,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317270,8 +317224,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -317290,18 +317242,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 195.4 +87: Time: 0.012 0.006 198.0 87: (ns/day) (hour/ns) -87: Performance: 389.061 0.062 +87: Performance: 251.653 0.095 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317323,13 +317275,13 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: -87: There were 2 NOTEs 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317347,16 +317299,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.1 +87: Time: 0.017 0.009 198.4 87: (ns/day) (hour/ns) -87: Performance: 339.305 0.071 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 168.714 0.142 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -317404,16 +317356,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 46 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 195.5 +87: Time: 0.099 0.050 199.6 87: (ns/day) (hour/ns) -87: Performance: 354.955 0.068 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 29.535 0.813 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -317465,14 +317417,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.005 197.2 +87: Time: 0.015 0.008 197.4 87: (ns/day) (hour/ns) -87: Performance: 274.261 0.088 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +87: Performance: 192.311 0.125 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (59 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (130 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -317519,13 +317471,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 50 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.3 +87: Time: 0.151 0.075 199.8 87: (ns/day) (hour/ns) -87: Performance: 281.351 0.085 +87: Performance: 19.463 1.233 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317541,19 +317493,19 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: There were 2 NOTEs -87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317571,18 +317523,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.104 0.552 200.0 +87: Time: 0.064 0.032 199.5 87: (ns/day) (hour/ns) -87: Performance: 2.660 9.023 +87: Performance: 45.507 0.527 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: odicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317599,6 +317551,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317608,8 +317562,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317627,18 +317579,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.251 0.625 200.0 +87: Time: 0.010 0.005 197.5 87: (ns/day) (hour/ns) -87: Performance: 2.349 10.218 +87: Performance: 299.022 0.080 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317654,7 +317606,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -317665,6 +317616,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -317684,13 +317636,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.623 1.311 200.0 +87: Time: 0.018 0.009 198.2 87: (ns/day) (hour/ns) -87: Performance: 1.120 21.429 +87: Performance: 161.015 0.149 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -317741,13 +317693,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.014 0.507 200.0 +87: Time: 0.016 0.008 198.3 87: (ns/day) (hour/ns) -87: Performance: 2.898 8.283 +87: Performance: 180.417 0.133 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -317770,8 +317722,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317781,6 +317731,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -317798,18 +317750,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 45 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.1 +87: Time: 0.022 0.012 194.0 87: (ns/day) (hour/ns) -87: Performance: 362.986 0.066 +87: Performance: 126.881 0.189 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (3706 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (174 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -317833,6 +317785,8 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317842,8 +317796,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -317863,18 +317815,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.9%. -87: The balanceable part of the MD step is 58%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 64%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 195.1 +87: Time: 0.021 0.011 197.7 87: (ns/day) (hour/ns) -87: Performance: 261.081 0.092 +87: Performance: 139.775 0.172 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317926,24 +317878,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 3.5%. +87: The balanceable part of the MD step is 61%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 41 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 194.2 +87: Time: 0.013 0.007 196.0 87: (ns/day) (hour/ns) -87: Performance: 302.390 0.079 +87: Performance: 214.760 0.112 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317965,16 +317918,6 @@ 87: determining the Verlet buffer size 87: 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 4. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 4. -87: -87: -87: There were 4 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317984,6 +317927,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 4. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 4. +87: +87: +87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318003,23 +317956,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 39 % of the run time was spent communicating energies, +87: NOTE: 49 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 185.1 +87: Time: 0.075 0.038 199.0 87: (ns/day) (hour/ns) -87: Performance: 312.625 0.077 +87: Performance: 38.923 0.617 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318042,16 +317995,6 @@ 87: determining the Verlet buffer size 87: 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 4 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318061,6 +318004,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318079,19 +318032,20 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 10.2%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.4%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.5 +87: Time: 0.051 0.026 195.5 87: (ns/day) (hour/ns) -87: Performance: 233.285 0.103 +87: Performance: 55.869 0.430 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -318157,22 +318111,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 5.6%. +87: The balanceable part of the MD step is 30%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 42 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 190.2 +87: Time: 0.019 0.010 197.0 87: (ns/day) (hour/ns) -87: Performance: 163.782 0.147 +87: Performance: 152.874 0.157 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318234,23 +318188,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.8%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.6%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.018 0.009 197.1 +87: Time: 0.017 0.009 197.0 87: (ns/day) (hour/ns) -87: Performance: 162.051 0.148 +87: Performance: 166.329 0.144 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (77 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (138 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318312,18 +318266,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 63%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 43 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.017 0.009 191.4 +87: Time: 0.024 0.012 197.0 87: (ns/day) (hour/ns) -87: Performance: 164.103 0.146 +87: Performance: 120.917 0.198 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318354,10 +318308,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -318365,6 +318315,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318383,25 +318337,24 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.0%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 61%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: 87: NOTE: 44 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.5 +87: Time: 0.017 0.009 196.8 87: (ns/day) (hour/ns) -87: Performance: 201.462 0.119 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Performance: 166.090 0.145 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318461,23 +318414,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 39 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.040 0.021 192.0 +87: Time: 0.019 0.010 196.8 87: (ns/day) (hour/ns) -87: Performance: 71.073 0.338 +87: Performance: 153.951 0.156 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Last energy frame read 4 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318506,10 +318459,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318519,6 +318468,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -318538,21 +318491,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 56%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 198.1 +87: Time: 0.026 0.013 197.4 87: (ns/day) (hour/ns) -87: Performance: 96.098 0.250 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Performance: 111.414 0.215 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318615,21 +318568,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.4%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 3.294 1.647 200.0 +87: Time: 0.019 0.010 197.1 87: (ns/day) (hour/ns) -87: Performance: 0.892 26.913 +87: Performance: 151.883 0.158 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: odicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -318649,11 +318602,11 @@ 87: We recommend using the C-rescale barostat instead. 87: 87: Generated 1 of the 1 non-bonded parameter combinations -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for @@ -318692,23 +318645,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.402 1.201 200.0 +87: Time: 0.037 0.018 198.4 87: (ns/day) (hour/ns) -87: Performance: 1.223 19.628 +87: Performance: 79.713 0.301 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (3190 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (109 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318725,8 +318678,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318734,6 +318685,8 @@ 87: determining the Verlet buffer size 87: 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -318762,18 +318715,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.8%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 60%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.692 0.846 200.0 +87: Time: 0.020 0.010 197.7 87: (ns/day) (hour/ns) -87: Performance: 1.736 13.825 +87: Performance: 145.935 0.164 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318785,6 +318738,10 @@ 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: 87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -318792,10 +318749,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318826,23 +318779,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 57%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: Average load imbalance: 0.8%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 2.122 1.061 200.0 +87: Time: 0.016 0.008 197.2 87: (ns/day) (hour/ns) -87: Performance: 1.384 17.344 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 185.353 0.129 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318852,28 +318805,28 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: There were 3 NOTEs -87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -318894,23 +318847,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.2%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.129 0.565 199.9 +87: Time: 0.017 0.009 197.4 87: (ns/day) (hour/ns) -87: Performance: 2.601 9.228 +87: Performance: 169.064 0.142 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318933,8 +318886,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318943,6 +318894,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -318963,18 +318916,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 0.9%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.699 0.350 199.9 +87: Time: 0.020 0.010 197.6 87: (ns/day) (hour/ns) -87: Performance: 4.199 5.716 +87: Performance: 143.148 0.168 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -319010,9 +318963,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -319031,20 +318984,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 3.9%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.998 0.499 199.9 +87: Time: 0.019 0.010 197.4 87: (ns/day) (hour/ns) -87: Performance: 2.943 8.156 +87: Performance: 153.522 0.156 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -319102,23 +319054,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.725 0.369 196.3 +87: Time: 0.020 0.010 197.5 87: (ns/day) (hour/ns) -87: Performance: 3.976 6.037 +87: Performance: 143.020 0.168 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (4358 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (84 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -319145,9 +319097,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319166,9 +319118,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.907 0.454 199.9 +87: Time: 0.020 0.010 197.2 87: (ns/day) (hour/ns) -87: Performance: 3.237 7.414 +87: Performance: 145.141 0.165 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319194,9 +319146,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319215,14 +319167,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 193.2 +87: Time: 0.020 0.010 197.3 87: (ns/day) (hour/ns) -87: Performance: 308.361 0.078 +87: Performance: 146.050 0.164 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319276,14 +319228,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.054 0.028 194.0 +87: Time: 0.014 0.007 195.8 87: (ns/day) (hour/ns) -87: Performance: 52.422 0.458 +87: Performance: 208.107 0.115 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 4 time 0.004 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319299,9 +319251,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -319338,13 +319290,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 198.1 +87: Time: 0.020 0.010 197.1 87: (ns/day) (hour/ns) -87: Performance: 111.933 0.214 +87: Performance: 143.498 0.167 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319400,9 +319352,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.067 0.034 199.1 +87: Time: 0.017 0.009 196.8 87: (ns/day) (hour/ns) -87: Performance: 43.751 0.549 +87: Performance: 168.423 0.142 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file @@ -319433,8 +319385,6 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319444,6 +319394,8 @@ 87: 87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319462,14 +319414,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 197.7 +87: Time: 0.026 0.013 197.4 87: (ns/day) (hour/ns) -87: Performance: 100.884 0.238 +87: Performance: 111.353 0.216 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (628 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (88 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -319502,11 +319454,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319525,9 +319477,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.7 +87: Time: 0.018 0.009 196.3 87: (ns/day) (hour/ns) -87: Performance: 200.364 0.120 +87: Performance: 160.284 0.150 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319582,14 +319534,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 196.1 +87: Time: 0.014 0.007 196.5 87: (ns/day) (hour/ns) -87: Performance: 205.374 0.117 +87: Performance: 213.568 0.112 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319608,9 +319560,9 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319620,11 +319572,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319643,14 +319595,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 187.3 +87: Time: 0.013 0.007 195.9 87: (ns/day) (hour/ns) -87: Performance: 207.337 0.116 +87: Performance: 214.576 0.112 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319674,10 +319626,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319687,6 +319635,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319705,13 +319657,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 196.3 +87: Time: 0.056 0.028 198.8 87: (ns/day) (hour/ns) -87: Performance: 192.705 0.125 +87: Performance: 52.305 0.459 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319744,11 +319696,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319767,9 +319719,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.013 0.007 196.1 +87: Time: 0.019 0.009 197.1 87: (ns/day) (hour/ns) -87: Performance: 223.246 0.108 +87: Performance: 155.136 0.155 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file @@ -319791,12 +319743,16 @@ 87: and should not be used for new production simulations (in our opinion). 87: We recommend using the C-rescale barostat instead. 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319807,10 +319763,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319829,14 +319781,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 186.6 +87: Time: 0.019 0.010 197.0 87: (ns/day) (hour/ns) -87: Performance: 181.718 0.132 +87: Performance: 154.271 0.156 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (77 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (99 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -319884,9 +319836,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.011 0.006 195.9 +87: Time: 0.020 0.010 197.2 87: (ns/day) (hour/ns) -87: Performance: 255.780 0.094 +87: Performance: 141.930 0.169 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319904,8 +319856,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319915,6 +319865,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -319933,14 +319885,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 184.1 +87: Time: 0.016 0.008 197.0 87: (ns/day) (hour/ns) -87: Performance: 229.942 0.104 +87: Performance: 186.087 0.129 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319986,14 +319938,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.012 0.006 195.4 +87: Time: 0.017 0.009 196.8 87: (ns/day) (hour/ns) -87: Performance: 235.447 0.102 +87: Performance: 168.403 0.143 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320019,9 +319971,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320040,9 +319992,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.014 0.007 195.7 +87: Time: 0.019 0.010 197.0 87: (ns/day) (hour/ns) -87: Performance: 204.111 0.118 +87: Performance: 150.877 0.159 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file @@ -320067,8 +320019,6 @@ 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: There were 2 NOTEs -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -320076,6 +320026,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320094,13 +320046,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 195.4 +87: Time: 0.023 0.011 196.9 87: (ns/day) (hour/ns) -87: Performance: 136.905 0.175 +87: Performance: 128.482 0.187 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320148,16 +320100,15 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.167 0.084 199.4 +87: Time: 0.017 0.009 197.0 87: (ns/day) (hour/ns) -87: Performance: 17.533 1.369 +87: Performance: 168.670 0.142 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (158 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (85 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 -87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320168,6 +320119,7 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: @@ -320178,13 +320130,13 @@ 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: -87: -87: There were 2 NOTEs 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320203,9 +320155,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.021 0.011 196.3 +87: Time: 0.020 0.010 197.4 87: (ns/day) (hour/ns) -87: Performance: 134.944 0.178 +87: Performance: 142.354 0.169 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320252,14 +320204,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 195.9 +87: Time: 0.014 0.007 196.7 87: (ns/day) (hour/ns) -87: Performance: 152.215 0.158 +87: Performance: 200.459 0.120 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320313,14 +320265,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.019 0.010 187.9 +87: Time: 0.014 0.007 196.5 87: (ns/day) (hour/ns) -87: Performance: 145.360 0.165 +87: Performance: 206.174 0.116 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320334,9 +320286,19 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320347,16 +320309,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320373,15 +320325,15 @@ 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.030 0.015 196.8 +87: Time: 0.365 0.183 199.7 87: (ns/day) (hour/ns) -87: Performance: 96.231 0.249 +87: Performance: 8.031 2.988 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320393,22 +320345,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320419,6 +320361,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320437,13 +320389,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.033 0.019 179.5 +87: Time: 0.018 0.009 196.9 87: (ns/day) (hour/ns) -87: Performance: 78.740 0.305 +87: Performance: 157.731 0.152 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320462,16 +320414,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320481,6 +320423,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320499,14 +320451,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.023 0.012 196.0 +87: Time: 0.016 0.008 195.8 87: (ns/day) (hour/ns) -87: Performance: 125.032 0.192 +87: Performance: 178.558 0.134 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (169 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (253 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -320564,9 +320516,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.015 0.008 195.0 +87: Time: 0.020 0.010 196.6 87: (ns/day) (hour/ns) -87: Performance: 187.814 0.128 +87: Performance: 145.696 0.165 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320594,6 +320546,8 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 4 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320603,8 +320557,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 4 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320623,14 +320575,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.026 0.013 196.4 +87: Time: 0.016 0.008 196.8 87: (ns/day) (hour/ns) -87: Performance: 112.474 0.213 +87: Performance: 179.139 0.134 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320657,16 +320609,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 5 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320676,6 +320618,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320694,14 +320646,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.025 0.013 190.9 +87: Time: 0.014 0.007 196.3 87: (ns/day) (hour/ns) -87: Performance: 111.565 0.215 +87: Performance: 204.885 0.117 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320716,6 +320668,7 @@ 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed @@ -320728,17 +320681,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 5 NOTEs -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320748,6 +320690,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320766,13 +320718,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 193.2 +87: Time: 0.018 0.009 195.8 87: (ns/day) (hour/ns) -87: Performance: 127.742 0.188 +87: Performance: 158.529 0.151 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320784,6 +320736,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed @@ -320796,21 +320753,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 5 NOTEs -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320820,6 +320762,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 5 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -320837,13 +320789,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.029 0.015 196.3 +87: Time: 0.018 0.009 196.4 87: (ns/day) (hour/ns) -87: Performance: 99.124 0.242 +87: Performance: 162.581 0.148 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file @@ -320859,6 +320808,11 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed @@ -320871,6 +320825,16 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -320892,35 +320856,20 @@ 87: and the -pin option is set to auto: will not pin threads to cpus. 87: This can lead to significant performance degradation. 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: starting mdrun 'Argon' 87: 16 steps, 0.0 ps. 87: 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.043 0.022 192.3 +87: Time: 0.023 0.012 195.1 87: (ns/day) (hour/ns) -87: Performance: 65.511 0.366 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Performance: 123.847 0.194 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (182 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (87 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -320937,6 +320886,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320947,7 +320897,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -320968,9 +320917,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.040 0.020 196.8 +87: Time: 0.017 0.009 196.7 87: (ns/day) (hour/ns) -87: Performance: 71.878 0.334 +87: Performance: 172.351 0.139 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320988,8 +320937,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320999,6 +320946,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321017,14 +320966,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.046 0.024 196.6 +87: Time: 0.014 0.007 196.4 87: (ns/day) (hour/ns) -87: Performance: 62.285 0.385 +87: Performance: 212.739 0.113 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321034,14 +320983,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (4) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321052,6 +320999,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321070,12 +321019,14 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.022 0.011 193.4 +87: Time: 0.015 0.007 196.2 87: (ns/day) (hour/ns) -87: Performance: 127.814 0.188 +87: Performance: 198.716 0.121 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_Peri Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321086,14 +321037,12 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: odicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321104,7 +321053,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -321124,9 +321073,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.034 0.018 193.0 +87: Time: 0.018 0.009 196.9 87: (ns/day) (hour/ns) -87: Performance: 83.186 0.289 +87: Performance: 156.479 0.153 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file @@ -321147,6 +321096,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -321157,7 +321107,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -321177,17 +321126,14 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 19 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.024 0.013 194.4 +87: Time: 0.017 0.009 196.6 87: (ns/day) (hour/ns) -87: Performance: 117.174 0.205 +87: Performance: 168.194 0.143 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321206,8 +321152,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -321217,6 +321161,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -321235,20 +321181,20 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.651 0.326 199.7 +87: Time: 0.031 0.016 197.0 87: (ns/day) (hour/ns) -87: Performance: 4.504 5.329 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +87: Performance: 94.227 0.255 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (538 ms) -87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (19057 ms total) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (87 ms) +87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2771 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 25 tests from 1 test suite ran. (19090 ms total) +87: [==========] 25 tests from 1 test suite ran. (2875 ms total) 87: [ PASSED ] 25 tests. -87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 19.63 sec +87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 3.18 sec test 88 Start 88: MdrunCoordinationConstraintsTests1Rank @@ -321292,8 +321238,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321301,6 +321245,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321315,9 +321261,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.198 0.198 100.0 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 7.411 3.238 +88: Performance: 141.600 0.169 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321351,8 +321297,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321360,6 +321304,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321374,9 +321320,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.9 +88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) -88: Performance: 275.432 0.087 +88: Performance: 195.985 0.122 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321412,14 +321358,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. @@ -321443,9 +321389,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.0 +88: Time: 0.006 0.006 99.3 88: (ns/day) (hour/ns) -88: Performance: 252.101 0.095 +88: Performance: 236.074 0.102 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321474,6 +321420,12 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321482,12 +321434,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: This run will generate roughly 0 Mb of data 88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -321512,13 +321458,10 @@ 88: 88: Writing final coordinates. 88: -88: NOTE: 12 % of the run time was spent in pair search, -88: you might want to increase nstlist (this has no effect on accuracy) -88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 98.7 +88: Time: 0.011 0.011 99.5 88: (ns/day) (hour/ns) -88: Performance: 182.088 0.132 +88: Performance: 128.370 0.187 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321555,14 +321498,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -321586,9 +321529,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 98.9 +88: Time: 0.010 0.010 99.1 88: (ns/day) (hour/ns) -88: Performance: 222.669 0.108 +88: Performance: 151.158 0.159 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -321617,6 +321560,12 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321627,12 +321576,6 @@ 88: 88: This run will generate roughly 0 Mb of data 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -321656,12 +321599,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.027 0.027 99.7 +88: Time: 0.019 0.019 99.6 88: (ns/day) (hour/ns) -88: Performance: 54.640 0.439 +88: Performance: 75.533 0.318 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3427 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1607 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -321702,9 +321645,9 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321719,9 +321662,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.2 +88: Time: 0.012 0.012 99.3 88: (ns/day) (hour/ns) -88: Performance: 129.150 0.186 +88: Performance: 124.073 0.193 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321753,17 +321696,17 @@ 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrNote that mdrun will redetermine rlist based on the actual pair-list setup -88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -321778,9 +321721,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 98.3 +88: Time: 0.086 0.086 99.9 88: (ns/day) (hour/ns) -88: Performance: 208.600 0.115 +88: Performance: 17.148 1.400 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321816,14 +321759,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -321839,9 +321782,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 98.7 +88: Time: 0.155 0.155 100.0 88: (ns/day) (hour/ns) -88: Performance: 226.318 0.106 +88: Performance: 9.496 2.527 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321870,21 +321813,21 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: +88: There were 4 NOTEs 88: -88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: -88: There were 4 NOTEs -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrNote that mdrun will redetermine rlist based on the actual pair-list setup +88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -321901,9 +321844,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.3 +88: Time: 0.010 0.010 99.5 88: (ns/day) (hour/ns) -88: Performance: 114.098 0.210 +88: Performance: 147.386 0.163 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321963,9 +321906,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.0 +88: Time: 0.012 0.012 99.5 88: (ns/day) (hour/ns) -88: Performance: 177.662 0.135 +88: Performance: 122.050 0.197 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -321990,18 +321933,10 @@ 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: 398.997 K for +88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: NVE simulation: will use the initial temperature of 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322011,6 +321946,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322025,12 +321968,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.0 +88: Time: 0.011 0.011 99.3 88: (ns/day) (hour/ns) -88: Performance: 192.110 0.125 +88: Performance: 129.343 0.186 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2162 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1851 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -322088,9 +322031,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.447 0.447 100.0 +88: Time: 0.009 0.009 99.4 88: (ns/day) (hour/ns) -88: Performance: 3.286 7.303 +88: Performance: 164.396 0.146 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322124,14 +322067,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: +88: This run will generate roughly 0 Mb of data +88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -322147,9 +322090,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.3 +88: Time: 0.007 0.007 99.3 88: (ns/day) (hour/ns) -88: Performance: 146.232 0.164 +88: Performance: 220.092 0.109 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322208,9 +322151,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.2 +88: Time: 0.007 0.007 99.2 88: (ns/day) (hour/ns) -88: Performance: 107.200 0.224 +88: Performance: 203.575 0.118 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322239,14 +322182,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322256,6 +322191,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322270,9 +322213,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.3 +88: Time: 0.007 0.007 99.3 88: (ns/day) (hour/ns) -88: Performance: 147.679 0.163 +88: Performance: 205.196 0.117 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322301,14 +322244,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322318,6 +322253,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -322332,9 +322275,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.1 +88: Time: 0.007 0.007 99.2 88: (ns/day) (hour/ns) -88: Performance: 216.063 0.111 +88: Performance: 198.518 0.121 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -322363,14 +322306,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -322379,6 +322314,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -322394,12 +322337,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.3 +88: Time: 0.063 0.063 99.9 88: (ns/day) (hour/ns) -88: Performance: 120.024 0.200 +88: Performance: 23.233 1.033 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (3300 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1522 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -322429,14 +322372,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -322453,9 +322396,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.1 +88: Time: 0.008 0.008 99.3 88: (ns/day) (hour/ns) -88: Performance: 192.814 0.124 +88: Performance: 177.805 0.135 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322484,14 +322427,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -322508,9 +322451,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 98.9 +88: Time: 0.005 0.005 99.2 88: (ns/day) (hour/ns) -88: Performance: 221.508 0.108 +88: Performance: 288.809 0.083 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322573,9 +322516,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.1 +88: Time: 0.035 0.035 99.8 88: (ns/day) (hour/ns) -88: Performance: 132.797 0.181 +88: Performance: 42.431 0.566 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322607,14 +322550,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -322639,9 +322582,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.5 +88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) -88: Performance: 80.411 0.298 +88: Performance: 188.248 0.127 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322671,16 +322614,14 @@ 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -322690,6 +322631,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322705,9 +322648,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.2 +88: Time: 0.006 0.007 99.2 88: (ns/day) (hour/ns) -88: Performance: 161.997 0.148 +88: Performance: 225.952 0.106 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -322745,8 +322688,6 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -322756,6 +322697,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322771,12 +322714,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 98.7 +88: Time: 0.009 0.009 99.3 88: (ns/day) (hour/ns) -88: Performance: 185.857 0.129 +88: Performance: 171.289 0.140 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2393 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1466 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -322798,14 +322741,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322814,6 +322749,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -322830,9 +322773,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.015 0.015 99.4 +88: Time: 0.010 0.010 99.4 88: (ns/day) (hour/ns) -88: Performance: 100.556 0.239 +88: Performance: 143.580 0.167 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322861,14 +322804,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -322885,9 +322828,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.0 +88: Time: 0.016 0.016 99.5 88: (ns/day) (hour/ns) -88: Performance: 241.763 0.099 +88: Performance: 89.992 0.267 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322924,9 +322867,9 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -322942,9 +322885,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.1 +88: Time: 0.007 0.007 98.9 88: (ns/day) (hour/ns) -88: Performance: 198.454 0.121 +88: Performance: 217.720 0.110 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322968,6 +322911,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -322976,15 +322927,7 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323000,9 +322943,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.3 +88: Time: 0.910 0.910 100.0 88: (ns/day) (hour/ns) -88: Performance: 119.996 0.200 +88: Performance: 1.613 14.876 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -323034,8 +322977,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323043,6 +322984,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323058,9 +323001,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.009 0.009 99.1 +88: Time: 0.923 0.923 100.0 88: (ns/day) (hour/ns) -88: Performance: 155.602 0.154 +88: Performance: 1.591 15.080 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -323116,12 +323059,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 95.2 +88: Time: 0.793 0.793 100.0 88: (ns/day) (hour/ns) -88: Performance: 229.470 0.105 +88: Performance: 1.851 12.964 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3056 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (4851 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -323175,9 +323118,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.3 +88: Time: 0.382 0.382 100.0 88: (ns/day) (hour/ns) -88: Performance: 129.164 0.186 +88: Performance: 3.841 6.248 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323230,9 +323173,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.0 +88: Time: 0.584 0.585 100.0 88: (ns/day) (hour/ns) -88: Performance: 129.172 0.186 +88: Performance: 2.513 9.551 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323263,13 +323206,13 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -323287,9 +323230,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.008 98.6 +88: Time: 0.600 0.600 100.0 88: (ns/day) (hour/ns) -88: Performance: 195.333 0.123 +88: Performance: 2.446 9.811 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323345,9 +323288,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.019 0.019 99.3 +88: Time: 1.079 1.079 100.0 88: (ns/day) (hour/ns) -88: Performance: 78.536 0.306 +88: Performance: 1.361 17.629 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323379,9 +323322,9 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr 88: This run will generate roughly 0 Mb of data -88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: @@ -323403,9 +323346,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 98.9 +88: Time: 0.897 0.897 100.0 88: (ns/day) (hour/ns) -88: Performance: 206.613 0.116 +88: Performance: 1.638 14.655 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -323437,14 +323380,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323461,12 +323404,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.018 0.018 99.3 +88: Time: 0.007 0.007 99.4 88: (ns/day) (hour/ns) -88: Performance: 81.212 0.296 +88: Performance: 208.220 0.115 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2342 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (5670 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -323496,14 +323439,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -323520,9 +323463,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.0 +88: Time: 0.007 0.007 99.5 88: (ns/day) (hour/ns) -88: Performance: 210.972 0.114 +88: Performance: 223.169 0.108 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323549,17 +323492,17 @@ 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323575,9 +323518,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.9 +88: Time: 0.006 0.006 99.5 88: (ns/day) (hour/ns) -88: Performance: 281.190 0.085 +88: Performance: 240.142 0.100 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323640,9 +323583,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.2 +88: Time: 0.006 0.006 99.4 88: (ns/day) (hour/ns) -88: Performance: 128.937 0.186 +88: Performance: 243.050 0.099 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323666,6 +323609,16 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323681,16 +323634,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323706,9 +323649,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.1 +88: Time: 0.969 0.969 100.0 88: (ns/day) (hour/ns) -88: Performance: 239.321 0.100 +88: Performance: 1.516 15.834 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323732,21 +323675,11 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: COM removal frequency is set to (5). @@ -323757,6 +323690,16 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323772,9 +323715,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.3 +88: Time: 0.011 0.011 99.6 88: (ns/day) (hour/ns) -88: Performance: 85.057 0.282 +88: Performance: 130.457 0.184 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -323806,8 +323749,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323823,6 +323764,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323838,12 +323781,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.217 0.217 100.0 +88: Time: 0.008 0.008 99.4 88: (ns/day) (hour/ns) -88: Performance: 6.768 3.546 +88: Performance: 191.263 0.125 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2380 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2563 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -323873,8 +323816,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323882,6 +323823,8 @@ 88: 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323897,9 +323840,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.3 +88: Time: 0.198 0.198 100.0 88: (ns/day) (hour/ns) -88: Performance: 120.496 0.199 +88: Performance: 7.406 3.240 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323952,9 +323895,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 98.8 +88: Time: 0.006 0.006 99.3 88: (ns/day) (hour/ns) -88: Performance: 182.277 0.132 +88: Performance: 261.363 0.092 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324009,9 +323952,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 98.8 +88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) -88: Performance: 176.536 0.136 +88: Performance: 150.637 0.159 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324067,9 +324010,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.014 98.6 +88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) -88: Performance: 108.672 0.221 +88: Performance: 193.833 0.124 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -324101,15 +324044,15 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324125,9 +324068,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.0 +88: Time: 0.009 0.009 99.5 88: (ns/day) (hour/ns) -88: Performance: 150.917 0.159 +88: Performance: 170.952 0.140 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -324151,23 +324094,23 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: +88: There were 3 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324183,12 +324126,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.4 +88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) -88: Performance: 123.986 0.194 +88: Performance: 191.579 0.125 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3670 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1607 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -324218,13 +324161,13 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -324242,9 +324185,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.4 +88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) -88: Performance: 118.357 0.203 +88: Performance: 193.358 0.124 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324265,14 +324208,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324281,6 +324216,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -324297,9 +324240,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.005 0.005 98.9 +88: Time: 0.009 0.009 99.6 88: (ns/day) (hour/ns) -88: Performance: 289.148 0.083 +88: Performance: 155.862 0.154 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324322,6 +324265,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324330,12 +324279,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data @@ -324354,9 +324297,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.3 +88: Time: 0.006 0.006 99.5 88: (ns/day) (hour/ns) -88: Performance: 135.175 0.178 +88: Performance: 228.365 0.105 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324394,9 +324337,9 @@ 88: 88: 88: -88: There were 3 NOTEs -88: 88: This run will generate roughly 0 Mb of data +88: +88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -324412,9 +324355,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.015 0.015 99.4 +88: Time: 0.009 0.009 99.5 88: (ns/day) (hour/ns) -88: Performance: 98.207 0.244 +88: Performance: 171.251 0.140 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324446,14 +324389,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -324470,9 +324413,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 99.3 +88: Time: 0.012 0.012 99.5 88: (ns/day) (hour/ns) -88: Performance: 137.842 0.174 +88: Performance: 126.769 0.189 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -324504,13 +324447,13 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -324528,11 +324471,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.010 99.4 +88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) -88: Performance: 144.707 0.166 +88: Performance: 177.288 0.135 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1415 ms) +88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324543,8 +324488,6 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2260 ms) -88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 88: @@ -324566,6 +324509,8 @@ 88: 88: 88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324575,8 +324520,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324591,9 +324534,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.019 0.019 99.7 +88: Time: 0.013 0.013 99.8 88: (ns/day) (hour/ns) -88: Performance: 77.211 0.311 +88: Performance: 109.773 0.219 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324619,14 +324562,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -324635,7 +324570,15 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: This run will generate roughly 0 Mb of data +88: +88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324650,9 +324593,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.028 0.029 99.5 +88: Time: 0.008 0.008 99.6 88: (ns/day) (hour/ns) -88: Performance: 51.519 0.466 +88: Performance: 180.731 0.133 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324719,9 +324662,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.024 0.024 99.8 +88: Time: 0.008 0.008 99.4 88: (ns/day) (hour/ns) -88: Performance: 61.164 0.392 +88: Performance: 186.346 0.129 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324758,14 +324701,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 100. @@ -324789,9 +324732,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.4 +88: Time: 0.055 0.055 99.9 88: (ns/day) (hour/ns) -88: Performance: 185.722 0.129 +88: Performance: 26.882 0.893 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324822,14 +324765,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324845,6 +324780,14 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -324859,9 +324802,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.025 0.025 99.8 +88: Time: 0.012 0.012 99.7 88: (ns/day) (hour/ns) -88: Performance: 59.697 0.402 +88: Performance: 124.055 0.193 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -324929,12 +324872,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.3 +88: Time: 0.011 0.011 99.8 88: (ns/day) (hour/ns) -88: Performance: 217.405 0.110 +88: Performance: 132.886 0.181 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2226 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1518 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -324969,13 +324912,13 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: This run will generate roughly 0 Mb of data 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -324992,9 +324935,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.6 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 180.329 0.133 +88: Performance: 152.264 0.158 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325028,14 +324971,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -325051,9 +324994,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.4 +88: Time: 0.008 0.008 99.6 88: (ns/day) (hour/ns) -88: Performance: 176.800 0.136 +88: Performance: 179.030 0.134 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325076,26 +325019,26 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr -88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: 88: There were 4 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). @@ -325112,9 +325055,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.007 99.5 +88: Time: 0.008 0.008 99.5 88: (ns/day) (hour/ns) -88: Performance: 200.299 0.120 +88: Performance: 187.800 0.128 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325139,10 +325082,10 @@ 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: NVE simulation: will use the initial temperature of -88: 398.997 K for +88: NVE simulation: will use the initial temperature of 398.997 K for 88: determining the Verlet buffer size 88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325157,9 +325100,9 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -325174,9 +325117,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 99.5 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 187.526 0.128 +88: Performance: 142.834 0.168 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325205,14 +325148,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325221,6 +325156,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -325236,9 +325179,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 97.6 +88: Time: 0.011 0.011 99.7 88: (ns/day) (hour/ns) -88: Performance: 128.153 0.187 +88: Performance: 132.849 0.181 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -325298,12 +325241,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.088 0.088 99.9 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 16.700 1.437 +88: Performance: 140.061 0.171 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2214 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1431 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -325357,9 +325300,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.017 0.017 99.5 +88: Time: 0.010 0.010 99.7 88: (ns/day) (hour/ns) -88: Performance: 86.824 0.276 +88: Performance: 142.208 0.169 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325380,6 +325323,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325388,15 +325337,9 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: +88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325412,9 +325355,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.008 0.008 98.6 +88: Time: 0.008 0.008 99.4 88: (ns/day) (hour/ns) -88: Performance: 174.546 0.137 +88: Performance: 176.825 0.136 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325451,17 +325394,17 @@ 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. 88: Note that this will require additional global communication steps, -88: which will reduce performance when using multiple ranks. +88: ill reduce performance when using multiple ranks. 88: Consider setting nstcomm to a multiple of 2. 88: 88: 88: There were 4 NOTEs +88: which w +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325477,9 +325420,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.010 0.011 88.6 +88: Time: 0.017 0.017 99.7 88: (ns/day) (hour/ns) -88: Performance: 133.303 0.180 +88: Performance: 86.389 0.278 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325503,22 +325446,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 2. @@ -325528,6 +325461,16 @@ 88: 88: 88: There were 4 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325543,9 +325486,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.011 98.6 +88: Time: 0.011 0.011 99.7 88: (ns/day) (hour/ns) -88: Performance: 131.339 0.183 +88: Performance: 139.182 0.172 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325577,6 +325520,8 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325592,8 +325537,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325609,9 +325552,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.178 0.178 99.9 +88: Time: 0.018 0.018 99.8 88: (ns/day) (hour/ns) -88: Performance: 8.270 2.902 +88: Performance: 81.595 0.294 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -325643,8 +325586,6 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -325660,6 +325601,8 @@ 88: 88: 88: There were 4 NOTEs +88: +88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325675,12 +325618,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.016 0.016 99.6 +88: Time: 0.010 0.010 99.6 88: (ns/day) (hour/ns) -88: Performance: 89.138 0.269 +88: Performance: 148.105 0.162 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (3684 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1453 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -325702,6 +325645,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325711,14 +325662,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325734,9 +325677,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.025 0.025 99.7 +88: Time: 0.012 0.012 99.7 88: (ns/day) (hour/ns) -88: Performance: 58.725 0.409 +88: Performance: 120.919 0.198 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325757,6 +325700,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325766,14 +325717,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325789,9 +325732,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.014 0.014 99.6 +88: Time: 0.009 0.009 99.6 88: (ns/day) (hour/ns) -88: Performance: 107.597 0.223 +88: Performance: 169.387 0.142 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -325814,6 +325757,12 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -325822,15 +325771,9 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: +88: There were 3 NOTEs 88: 88: This run will generate roughly 0 Mb of data -88: -88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325846,9 +325789,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.006 0.006 99.2 +88: Time: 0.008 0.008 99.3 88: (ns/day) (hour/ns) -88: Performance: 248.732 0.096 +88: Performance: 189.749 0.126 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -325878,17 +325821,17 @@ 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data 88: 88: There were 3 NOTEs -88: This run will generate roughly 0 Mb of data 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -325904,9 +325847,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.012 0.012 99.5 +88: Time: 0.010 0.010 99.4 88: (ns/day) (hour/ns) -88: Performance: 119.057 0.202 +88: Performance: 144.635 0.166 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -325938,14 +325881,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: This run will generate roughly 0 Mb of data -88: 88: There were 3 NOTEs 88: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -325962,9 +325905,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.016 0.016 99.6 +88: Time: 0.021 0.021 99.7 88: (ns/day) (hour/ns) -88: Performance: 93.024 0.258 +88: Performance: 69.573 0.345 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -326020,18 +325963,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.013 99.0 +88: Time: 0.011 0.011 99.7 88: (ns/day) (hour/ns) -88: Performance: 116.161 0.207 +88: Performance: 127.866 0.188 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2227 ms) -88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (35350 ms total) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1577 ms) +88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (28538 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 13 tests from 1 test suite ran. (35402 ms total) +88: [==========] 13 tests from 1 test suite ran. (28640 ms total) 88: [ PASSED ] 13 tests. -88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 35.87 sec +88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 28.96 sec test 89 Start 89: MdrunCoordinationConstraintsTests2Ranks @@ -326073,9 +326016,6 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -326084,6 +326024,9 @@ 89: 89: 89: There were 4 NOTEs +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326103,18 +326046,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 24%, load imbalance is computed from this. +89: Average load imbalance: 0.4%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 38 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 198.2 +89: Time: 0.020 0.010 198.9 89: (ns/day) (hour/ns) -89: Performance: 112.764 0.213 +89: Performance: 142.702 0.168 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326176,23 +326119,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.8%. +89: Average load imbalance: 2.3%. 89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 196.9 +89: Time: 0.027 0.014 199.2 89: (ns/day) (hour/ns) -89: Performance: 163.904 0.146 +89: Performance: 107.921 0.222 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 1 time 0.001 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326217,6 +326160,16 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326232,16 +326185,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326261,23 +326204,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.5%. -89: The balanceable part of the MD step is 41%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 1.0%. +89: The balanceable part of the MD step is 38%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 43 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.013 0.007 196.7 +89: Time: 0.014 0.007 198.3 89: (ns/day) (hour/ns) -89: Performance: 220.123 0.109 +89: Performance: 212.449 0.113 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326311,14 +326254,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -326347,22 +326290,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.7%. +89: The balanceable part of the MD step is 36%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 36 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.014 131.0 +89: Time: 0.027 0.014 199.0 89: (ns/day) (hour/ns) -89: Performance: 106.567 0.225 +89: Performance: 107.729 0.223 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326397,8 +326340,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326414,6 +326355,8 @@ 89: 89: 89: There were 5 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326433,20 +326376,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.4%. -89: The balanceable part of the MD step is 32%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.7%. +89: The balanceable part of the MD step is 36%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.009 196.6 +89: Time: 0.016 0.008 198.7 89: (ns/day) (hour/ns) -89: Performance: 155.742 0.154 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Performance: 184.350 0.130 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: @@ -326470,13 +326413,21 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: NVE simulation: will use the initial temperature of 398.997 K for 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326492,14 +326443,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326519,23 +326462,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.0%. -89: The balanceable part of the MD step is 34%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 2.9%. +89: The balanceable part of the MD step is 33%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.0%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 50 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 197.5 +89: Time: 1.020 0.510 200.0 89: (ns/day) (hour/ns) -89: Performance: 133.538 0.180 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +89: Performance: 2.878 8.339 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2058 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2065 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -326570,14 +326513,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -326598,18 +326541,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.3%. -89: The balanceable part of the MD step is 54%, load imbalance is computed from this. +89: Average load imbalance: 0.2%. +89: The balanceable part of the MD step is 55%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: -89: NOTE: 48 % of the run time was spent communicating energies, +89: NOTE: 50 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.081 0.041 199.4 +89: Time: 1.384 0.692 200.0 89: (ns/day) (hour/ns) -89: Performance: 35.994 0.667 +89: Performance: 2.122 11.310 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326671,23 +326614,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.3%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: -89: NOTE: 42 % of the run time was spent communicating energies, +89: NOTE: 44 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.012 0.006 194.7 +89: Time: 0.013 0.006 197.0 89: (ns/day) (hour/ns) -89: Performance: 230.786 0.104 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 228.162 0.105 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326712,6 +326655,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326720,15 +326671,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326748,18 +326691,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.5%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.9%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 39%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.029 0.014 197.6 +89: Time: 0.051 0.026 199.0 89: (ns/day) (hour/ns) -89: Performance: 101.741 0.236 +89: Performance: 57.387 0.418 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326790,6 +326733,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326798,15 +326749,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326826,18 +326769,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.2%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 44%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 44 % of the run time was spent communicating energies, +89: NOTE: 48 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 195.7 +89: Time: 0.057 0.029 198.5 89: (ns/day) (hour/ns) -89: Performance: 195.727 0.123 +89: Performance: 51.416 0.467 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326868,6 +326811,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326877,14 +326828,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326903,19 +326846,19 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 6.6%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.7%. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 46%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 54 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 196.6 +89: Time: 0.053 0.027 199.0 89: (ns/day) (hour/ns) -89: Performance: 183.234 0.131 +89: Performance: 55.275 0.434 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -326946,6 +326889,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -326955,14 +326906,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326982,23 +326925,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.7%. -89: The balanceable part of the MD step is 43%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.1%. +89: Average load imbalance: 0.7%. +89: The balanceable part of the MD step is 36%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 61 % of the run time was spent communicating energies, +89: NOTE: 50 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.031 0.023 133.9 +89: Time: 0.249 0.124 199.8 89: (ns/day) (hour/ns) -89: Performance: 64.019 0.375 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 11.809 2.032 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3618 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (3102 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -327025,6 +326968,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327034,14 +326985,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327061,18 +327004,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 56%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 41 % of the run time was spent communicating energies, +89: NOTE: 49 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 197.2 +89: Time: 0.108 0.054 199.6 89: (ns/day) (hour/ns) -89: Performance: 164.456 0.146 +89: Performance: 27.212 0.882 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327098,6 +327041,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327107,14 +327058,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327134,22 +327077,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 43%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 50%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -89: NOTE: 34 % of the run time was spent communicating energies, +89: +89: NOTE: 50 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.014 159.1 +89: Time: 1.430 0.715 200.0 89: (ns/day) (hour/ns) -89: Performance: 107.186 0.224 +89: Performance: 2.054 11.684 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327210,24 +327153,24 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.5%. -89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: DLB got disabled because it was unsuitable to use. +89: Average load imbalance: 14.4%. +89: The balanceable part of the MD step is 18%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.6%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 41 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.012 197.8 +89: Time: 0.031 0.016 198.4 89: (ns/day) (hour/ns) -89: Performance: 117.832 0.204 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Performance: 94.560 0.254 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 eriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327239,7 +327182,7 @@ 89: setting nstcomm equal to nstcalcenergy for less overhead 89: 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -327253,6 +327196,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327262,14 +327213,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327289,21 +327232,21 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 46%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 2.2%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.1%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 50 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.010 197.6 +89: Time: 3.711 1.856 200.0 89: (ns/day) (hour/ns) -89: Performance: 140.414 0.171 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Performance: 0.791 30.328 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -327331,6 +327274,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327340,14 +327291,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327367,21 +327310,21 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.8%. +89: Average load imbalance: 1.3%. 89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 45 % of the run time was spent communicating energies, +89: NOTE: 50 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 197.3 +89: Time: 3.385 1.693 200.0 89: (ns/day) (hour/ns) -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PPerformance: 186.436 0.129 +89: Performance: 0.868 27.657 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -327409,6 +327352,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -327418,14 +327369,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -327445,23 +327388,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.4%. -89: The balanceable part of the MD step is 45%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 0.8%. +89: The balanceable part of the MD step is 43%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 46 % of the run time was spent communicating energies, +89: NOTE: 36 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.024 0.012 197.7 +89: Time: 5.850 2.925 200.0 89: (ns/day) (hour/ns) -89: Performance: 122.023 0.197 +89: Performance: 0.502 47.795 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2135 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (12816 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327483,6 +327426,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327492,14 +327443,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327518,9 +327461,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 198.0 +89: Time: 0.615 0.308 199.9 89: (ns/day) (hour/ns) -89: Performance: 168.746 0.142 +89: Performance: 4.776 5.025 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327541,14 +327484,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327557,6 +327492,14 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -327576,14 +327519,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.010 196.3 +89: Time: 0.021 0.011 197.0 89: (ns/day) (hour/ns) -89: Performance: 151.353 0.159 +89: Performance: 139.675 0.172 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Last energy frame read 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327646,13 +327589,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.247 0.124 199.8 +89: Time: 0.013 0.007 195.7 89: (ns/day) (hour/ns) -89: Performance: 11.871 2.022 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 213.768 0.112 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327688,8 +327631,6 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -327699,6 +327640,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327717,12 +327660,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 196.9 +89: Time: 0.019 0.010 197.4 89: (ns/day) (hour/ns) -89: Performance: 141.410 0.170 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Performance: 151.262 0.159 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: eriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -327745,22 +327688,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 2. @@ -327770,6 +327703,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327787,12 +327730,12 @@ 89: 89: Writing final coordinates. 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 197.5 +89: Time: 0.018 0.009 196.9 89: (ns/day) (hour/ns) -89: Performance: 129.260 0.186 +89: Performance: 161.642 0.148 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: @@ -327824,13 +327767,11 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: COM removal frequency is set to (5). @@ -327841,6 +327782,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327859,14 +327802,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.076 0.038 199.2 +89: Time: 1.649 0.824 200.0 89: (ns/day) (hour/ns) -89: Performance: 38.370 0.625 +89: Performance: 1.782 13.472 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2470 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (3053 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -327888,6 +327831,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327896,15 +327847,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327923,9 +327866,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.042 0.021 198.8 +89: Time: 0.226 0.113 199.8 89: (ns/day) (hour/ns) -89: Performance: 69.817 0.344 +89: Performance: 12.964 1.851 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327980,13 +327923,10 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, -89: you might want to increase some nst* mdp options -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.066 0.033 199.1 +89: Time: 0.027 0.013 197.6 89: (ns/day) (hour/ns) -89: Performance: 44.644 0.538 +89: Performance: 109.138 0.220 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -328011,6 +327951,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328019,15 +327967,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328046,9 +327986,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.098 0.049 199.5 +89: Time: 0.051 0.026 198.8 89: (ns/day) (hour/ns) -89: Performance: 29.948 0.801 +89: Performance: 57.496 0.417 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -328088,9 +328028,9 @@ 89: 89: 89: -89: There were 3 NOTEs -89: 89: This run will generate roughly 0 Mb of data +89: +89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328109,9 +328049,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.051 0.026 198.9 +89: Time: 0.024 0.012 197.8 89: (ns/day) (hour/ns) -89: Performance: 57.207 0.420 +89: Performance: 122.022 0.197 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -328137,14 +328077,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328153,6 +328085,14 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -328172,9 +328112,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.073 0.037 199.3 +89: Time: 0.037 0.019 197.4 89: (ns/day) (hour/ns) -89: Performance: 40.046 0.599 +89: Performance: 77.833 0.308 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -328200,6 +328140,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328208,15 +328156,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328235,14 +328175,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.047 0.024 198.9 +89: Time: 0.025 0.012 197.8 89: (ns/day) (hour/ns) -89: Performance: 62.169 0.386 +89: Performance: 118.406 0.203 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (3298 ms) +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2017 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -328264,14 +328204,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328280,6 +328212,14 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -328299,9 +328239,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.041 0.020 198.7 +89: Time: 0.041 0.021 198.2 89: (ns/day) (hour/ns) -89: Performance: 72.007 0.333 +89: Performance: 70.330 0.341 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328322,6 +328262,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328331,14 +328279,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328357,13 +328297,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 197.2 +89: Time: 1.673 0.836 200.0 89: (ns/day) (hour/ns) -89: Performance: 146.859 0.163 +89: Performance: 1.756 13.667 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -89: Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328384,6 +328324,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328393,14 +328341,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328418,18 +328358,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 12 % of the run time was spent communicating energies, -89: you might want to increase some nst* mdp options -89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.032 0.016 198.4 +89: Time: 2.104 1.052 200.0 89: (ns/day) (hour/ns) -89: Performance: 92.016 0.261 +89: Performance: 1.396 17.191 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328450,6 +328387,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328459,14 +328404,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328484,10 +328421,13 @@ 89: 89: Writing final coordinates. 89: +89: NOTE: 22 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options +89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.016 0.008 197.2 +89: Time: 0.163 0.082 199.7 89: (ns/day) (hour/ns) -89: Performance: 182.742 0.131 +89: Performance: 17.994 1.334 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -328548,9 +328488,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.037 0.019 198.6 +89: Time: 0.048 0.025 194.1 89: (ns/day) (hour/ns) -89: Performance: 78.235 0.307 +89: Performance: 59.207 0.405 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -328611,15 +328551,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) +89: Time: 0.038 0.019 198.7 +89: (ns/day) (hour/ns) +89: Performance: 76.088 0.315 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Time: 0.028 0.014 198.2 -89: (ns/day) (hour/ns) -89: Performance: 103.048 0.233 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2027 ms) -89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328630,6 +328568,8 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (6249 ms) +89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -328648,14 +328588,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -328675,9 +328615,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.029 0.015 198.3 +89: Time: 0.039 0.020 198.8 89: (ns/day) (hour/ns) -89: Performance: 100.425 0.239 +89: Performance: 74.036 0.324 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328698,6 +328638,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328707,14 +328655,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328733,14 +328673,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.018 0.009 196.0 +89: Time: 0.028 0.014 197.6 89: (ns/day) (hour/ns) -89: Performance: 159.584 0.150 +89: Performance: 104.892 0.229 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328766,7 +328706,7 @@ 89: 89: 89: -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. 89: Note that this will require additional global communication steps, @@ -328783,7 +328723,7 @@ 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -328803,13 +328743,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.012 195.3 +89: Time: 0.073 0.037 199.4 89: (ns/day) (hour/ns) -89: Performance: 126.949 0.189 +89: Performance: 40.194 0.597 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328821,8 +328759,10 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Generating 1-4 interactions: fudge = 0.5 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -328831,21 +328771,11 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: -89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). @@ -328856,6 +328786,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328873,11 +328813,11 @@ 89: 89: Writing final coordinates. 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Core t (s) Wall t (s) (%) -89: Time: 0.045 0.023 198.2 +89: Time: 0.043 0.021 199.0 89: (ns/day) (hour/ns) -89: Performance: 64.017 0.375 +89: Performance: 68.473 0.351 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -328902,22 +328842,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. @@ -328927,6 +328857,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -328945,12 +328885,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.039 0.020 198.6 +89: Time: 0.056 0.028 199.2 89: (ns/day) (hour/ns) -89: Performance: 75.321 0.319 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 52.266 0.459 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -328963,8 +328903,8 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 +89: Generated 330891 of the 330891 non-bonded parameter combinations 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -328973,16 +328913,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328998,6 +328928,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329016,14 +328956,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.028 0.014 198.2 +89: Time: 0.069 0.034 199.3 89: (ns/day) (hour/ns) -89: Performance: 102.387 0.234 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +89: Performance: 42.669 0.562 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2362 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2355 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -329051,6 +328991,8 @@ 89: 89: 89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329060,8 +329002,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329080,9 +329020,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.028 0.014 198.4 +89: Time: 0.030 0.015 198.6 89: (ns/day) (hour/ns) -89: Performance: 102.836 0.233 +89: Performance: 97.574 0.246 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329103,6 +329043,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329111,15 +329059,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329138,14 +329078,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.033 0.017 198.4 +89: Time: 0.039 0.019 198.6 89: (ns/day) (hour/ns) -89: Performance: 87.639 0.274 +89: Performance: 75.545 0.318 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329165,23 +329105,23 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: There were 3 NOTEs 89: -89: This run will generate roughly 0 Mb of data +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: There were 3 NOTEs +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329200,14 +329140,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 197.1 +89: Time: 0.050 0.025 198.9 89: (ns/day) (hour/ns) -89: Performance: 190.920 0.126 +89: Performance: 58.731 0.409 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 eriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329228,7 +329168,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329236,15 +329183,8 @@ 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329261,13 +329201,13 @@ 89: 16 steps, 0.0 ps. 89: 89: Writing final coordinates. +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.483 0.242 199.9 +89: Time: 0.069 0.035 199.4 89: (ns/day) (hour/ns) -89: Performance: 6.081 3.946 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Performance: 42.521 0.564 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: @@ -329291,22 +329231,22 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: There were 3 NOTEs 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: There were 3 NOTEs 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -329326,12 +329266,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.011 197.5 +89: Time: 0.116 0.058 199.6 89: (ns/day) (hour/ns) -89: Performance: 138.207 0.174 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Performance: 25.248 0.951 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -329354,6 +329294,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329363,14 +329311,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329389,11 +329329,15 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.031 0.016 198.5 +89: Time: 0.047 0.023 199.1 89: (ns/day) (hour/ns) -89: Performance: 93.361 0.257 +89: Performance: 62.734 0.383 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2202 ms) +89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329404,10 +329348,6 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (1) 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (3636 ms) -89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -329418,6 +329358,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329426,15 +329374,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329453,9 +329393,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 198.4 +89: Time: 1.428 0.714 200.0 89: (ns/day) (hour/ns) -89: Performance: 113.483 0.211 +89: Performance: 2.056 11.670 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329476,6 +329416,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329484,15 +329432,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329510,14 +329450,14 @@ 89: 89: Writing final coordinates. 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 197.1 +89: Core t (s) Wall t (s) (%) +89: Time: 0.060 0.030 198.7 89: (ns/day) (hour/ns) -89: Performance: 190.843 0.126 +89: Performance: 48.771 0.492 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329538,6 +329478,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329546,15 +329494,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329573,13 +329513,13 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Time: 0.021 0.011 197.7 +89: Time: 0.028 0.014 196.3 89: (ns/day) (hour/ns) -89: Performance: 137.224 0.175 +89: Performance: 101.870 0.236 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329601,6 +329541,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329609,15 +329557,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329636,11 +329576,11 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) +89: Time: 0.058 0.029 199.0 +89: (ns/day) (hour/ns) +89: Performance: 50.607 0.474 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Time: 0.020 0.010 197.1 -89: (ns/day) (hour/ns) -89: Performance: 145.849 0.165 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: @@ -329664,6 +329604,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329672,15 +329620,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329699,9 +329639,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 198.2 +89: Time: 0.036 0.018 198.7 89: (ns/day) (hour/ns) -89: Performance: 111.473 0.215 +89: Performance: 80.395 0.299 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -329727,6 +329667,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -329735,15 +329683,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -329762,14 +329702,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.059 0.059 99.3 +89: Time: 2.238 1.119 200.0 89: (ns/day) (hour/ns) -89: Performance: 24.787 0.968 +89: Performance: 1.312 18.287 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (2284 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (6061 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -329832,15 +329772,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.3%. -89: The balanceable part of the MD step is 60%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 59%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.049 0.025 198.0 +89: Time: 0.028 0.014 197.1 89: (ns/day) (hour/ns) -89: Performance: 58.952 0.407 +89: Performance: 101.668 0.236 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329866,14 +329806,6 @@ 89: determining the Verlet buffer size 89: 89: -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -329882,6 +329814,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -329901,21 +329841,21 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB got disabled because it was unsuitable to use. -89: Average load imbalance: 6.3%. -89: The balanceable part of the MD step is 59%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 3.7%. +89: DLB was off during the run due to low measured imbalance. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 57%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.031 0.016 196.6 +89: Time: 0.019 0.010 196.6 89: (ns/day) (hour/ns) -89: Performance: 93.354 0.257 +89: Performance: 152.057 0.158 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329940,13 +329880,23 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +89: This run will generate roughly 0 Mb of data +89: +89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 4. 89: Note that this will require additional global communication steps, @@ -329955,16 +329905,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -329984,20 +329924,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.3%. -89: The balanceable part of the MD step is 48%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 49%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 2.473 1.260 196.2 +89: Time: 0.018 0.009 195.8 89: (ns/day) (hour/ns) -89: Performance: 1.166 20.591 +89: Performance: 162.778 0.147 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330067,19 +330007,19 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.8%. -89: The balanceable part of the MD step is 37%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 1.9%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 1.773 0.892 198.7 +89: Time: 0.022 0.011 196.4 89: (ns/day) (hour/ns) -89: Performance: 1.646 14.581 +89: Performance: 132.227 0.182 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330106,6 +330046,16 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330121,16 +330071,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330149,16 +330089,16 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. +89: DLB got disabled because it was unsuitable to use. +89: Average load imbalance: 6.3%. 89: The balanceable part of the MD step is 47%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 2.9%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.321 0.165 195.0 +89: Time: 0.022 0.011 196.1 89: (ns/day) (hour/ns) -89: Performance: 8.911 2.693 +89: Performance: 133.293 0.180 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -330232,21 +330172,21 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.3%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: DLB got disabled because it was unsuitable to use. +89: Average load imbalance: 6.4%. +89: The balanceable part of the MD step is 46%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.9%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.104 0.052 198.3 +89: Time: 0.021 0.011 196.2 89: (ns/day) (hour/ns) -89: Performance: 28.047 0.856 +89: Performance: 135.941 0.177 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (4967 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1470 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -330281,8 +330221,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330290,6 +330228,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330309,15 +330249,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 36%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 0.2%. +89: The balanceable part of the MD step is 60%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 196.3 +89: Time: 0.027 0.014 196.6 89: (ns/day) (hour/ns) -89: Performance: 111.360 0.216 +89: Performance: 107.423 0.223 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330379,20 +330319,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. -89: The balanceable part of the MD step is 56%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.6%. +89: The balanceable part of the MD step is 57%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 193.9 +89: Time: 0.103 0.051 199.3 89: (ns/day) (hour/ns) -89: Performance: 163.097 0.147 +89: Performance: 28.544 0.841 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330453,20 +330393,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 3.3%. +89: Average load imbalance: 1.0%. 89: The balanceable part of the MD step is 53%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to lOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 oad imbalance: 1.8%. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.009 186.7 +89: Time: 0.026 0.013 196.7 89: (ns/day) (hour/ns) -89: Performance: 164.733 0.146 +89: Performance: 110.149 0.218 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330506,9 +330446,9 @@ 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330527,20 +330467,20 @@ 89: 89: 89: Dynamic load balancing report: -89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.9%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.0%. +89: DLB got disabled because it was unsuitable to use. +89: Average load imbalance: 4.7%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 2.2%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.015 0.008 192.0 +89: Time: 0.022 0.011 196.7 89: (ns/day) (hour/ns) -89: Performance: 182.196 0.132 +89: Performance: 128.701 0.186 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330571,19 +330511,19 @@ 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: There were 4 NOTEs 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330603,16 +330543,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 36%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.4%. +89: The balanceable part of the MD step is 53%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.046 0.024 196.8 +89: Time: 0.025 0.012 196.9 89: (ns/day) (hour/ns) -89: Performance: 62.315 0.385 +89: Performance: 117.665 0.204 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -330625,8 +330567,6 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations 89: Generating 1-4 interactions: fudge = 0.5 89: @@ -330642,14 +330582,6 @@ 89: determining the Verlet buffer size 89: 89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -330659,6 +330591,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -330678,20 +330618,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.2%. -89: The balanceable part of the MD step is 54%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 2.6%. +89: The balanceable part of the MD step is 52%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 1.4%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.020 0.010 195.9 +89: Time: 0.025 0.013 196.9 89: (ns/day) (hour/ns) -89: Performance: 141.930 0.169 +89: Performance: 115.721 0.207 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (3864 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1534 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330713,22 +330653,22 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data 89: -89: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -330748,9 +330688,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 196.8 +89: Time: 0.036 0.802 4.5 89: (ns/day) (hour/ns) -89: Performance: 95.170 0.252 +89: Performance: 1.832 13.098 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330779,14 +330719,14 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: This run will generate roughly 0 Mb of data -89: 89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -330806,14 +330746,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 196.0 +89: Time: 3.710 1.855 200.0 89: (ns/day) (hour/ns) -89: Performance: 96.617 0.248 +89: Performance: 0.792 30.317 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330841,8 +330781,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330858,6 +330796,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330876,12 +330816,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 196.9 +89: Time: 1.462 0.731 199.9 89: (ns/day) (hour/ns) -89: Performance: 112.779 0.213 +89: Performance: 2.008 11.950 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330892,10 +330834,8 @@ 89: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 89: setting nstcomm equal to nstcalcenergy for less overhead 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Generated 330891 of the 330891 non-bonded parameter combinations -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Generating 1-4 interactions: fudge = 0.5 +89: Generating 1-4 interactions: fudge = 0.5 89: 89: Generated 330891 of the 330891 1-4 parameter combinations 89: @@ -330947,12 +330887,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.023 0.012 195.2 +89: Time: 0.020 0.010 196.1 89: (ns/day) (hour/ns) -89: Performance: 126.803 0.189 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Performance: 140.730 0.171 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -330983,8 +330923,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -331000,6 +330938,8 @@ 89: 89: 89: There were 4 NOTEs +89: +89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331018,12 +330958,12 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.013 195.9 +89: Time: 0.026 0.013 193.7 89: (ns/day) (hour/ns) -89: Performance: 115.170 0.208 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +89: Performance: 110.588 0.217 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -331046,6 +330986,12 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331054,12 +331000,6 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -331089,14 +331029,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.030 0.015 195.7 +89: Time: 0.035 0.018 194.5 89: (ns/day) (hour/ns) -89: Performance: 95.468 0.251 +89: Performance: 81.684 0.294 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2418 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (5307 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -331118,22 +331058,22 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: There were 3 NOTEs 89: This run will generate roughly 0 Mb of data 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -331153,9 +331093,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.025 0.013 194.6 +89: Time: 0.030 0.015 196.6 89: (ns/day) (hour/ns) -89: Performance: 113.895 0.211 +89: Performance: 94.987 0.253 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -331176,6 +331116,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331185,14 +331133,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331211,14 +331151,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.027 0.014 195.0 +89: Time: 0.050 0.025 197.7 89: (ns/day) (hour/ns) -89: Performance: 107.893 0.222 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_POpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 58.130 0.413 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 eriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -331238,6 +331178,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331246,15 +331194,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331272,15 +331212,15 @@ 89: 89: Writing final coordinates. 89: -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_P Core t (s) Wall t (s) (%) -89: Time: 0.022 0.011 194.4 +89: Core t (s) Wall t (s) (%) +89: Time: 2.965 1.483 200.0 89: (ns/day) (hour/ns) -89: Performance: 128.251 0.187 -89: eriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 0.991 24.227 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -331301,6 +331241,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331309,15 +331257,7 @@ 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331336,9 +331276,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.027 0.014 195.0 +89: Time: 6.563 3.310 198.3 89: (ns/day) (hour/ns) -89: Performance: 107.738 0.223 +89: Performance: 0.444 54.077 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -331364,6 +331304,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -331373,14 +331321,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -331399,9 +331339,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.026 0.013 194.3 +89: Time: 2.171 1.110 195.6 89: (ns/day) (hour/ns) -89: Performance: 111.252 0.216 +89: Performance: 1.323 18.138 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -331462,20 +331402,20 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.021 0.011 193.4 +89: Time: 4.213 2.143 196.6 89: (ns/day) (hour/ns) -89: Performance: 133.557 0.180 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 0.686 35.009 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (2036 ms) -89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (37187 ms total) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (11050 ms) +89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (59412 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 13 tests from 1 test suite ran. (37286 ms total) +89: [==========] 13 tests from 1 test suite ran. (59516 ms total) 89: [ PASSED ] 13 tests. -89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 37.75 sec +89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 59.85 sec test 90 Start 90: MdrunFEPTests @@ -331543,9 +331483,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.243 0.121 199.9 +90: Time: 2.238 1.119 200.0 90: (ns/day) (hour/ns) -90: Performance: 12.089 1.985 +90: Performance: 1.313 18.285 90: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 90: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 90: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps @@ -331566,10 +331506,10 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.036 0.018 198.2 +90: Time: 2.923 1.462 200.0 90: (ns/day) (hour/ns) -90: Performance: 42.908 0.559 -90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (240 ms) +90: Performance: 0.532 45.119 +90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (2616 ms) 90: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -331628,11 +331568,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.064 0.032 199.6 +90: Time: 6.208 3.104 200.0 90: (ns/day) (hour/ns) -90: Performance: 5.351 4.485 -90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (95 ms) -90: [----------] 2 tests from ExpandedEnsembleTest (336 ms total) +90: Performance: 0.056 431.095 +90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (3119 ms) +90: [----------] 2 tests from ExpandedEnsembleTest (5736 ms total) 90: 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -331680,7 +331620,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 1719629691 +90: Setting the LD random seed to -336139329 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331721,12 +331661,12 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.268 0.134 199.8 +90: Time: 3.719 1.860 200.0 90: (ns/day) (hour/ns) -90: Performance: 13.524 1.775 +90: Performance: 0.976 24.598 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (452 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (2456 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -331772,7 +331712,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -10633283 +90: Setting the LD random seed to -67381298 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331813,11 +331753,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.209 0.105 199.7 +90: Time: 3.061 1.531 200.0 90: (ns/day) (hour/ns) -90: Performance: 17.305 1.387 +90: Performance: 1.185 20.247 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (276 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (1816 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -331871,7 +331811,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -96523 +90: Setting the LD random seed to 1021311993 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331912,11 +331852,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.143 0.071 199.7 +90: Time: 1.140 0.570 200.0 90: (ns/day) (hour/ns) -90: Performance: 25.399 0.945 +90: Performance: 3.182 7.542 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (1460 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (684 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -331955,7 +331895,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -29722881 +90: Setting the LD random seed to -811754243 90: 90: Generated 171 of the 171 non-bonded parameter combinations 90: @@ -332042,11 +331982,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.538 0.269 199.9 +90: Time: 3.346 1.673 200.0 90: (ns/day) (hour/ns) -90: Performance: 6.745 3.558 +90: Performance: 1.085 22.130 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (539 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (2067 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -332085,7 +332025,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -38119 +90: Setting the LD random seed to -1758462131 90: 90: Generated 190 of the 190 non-bonded parameter combinations 90: @@ -332176,11 +332116,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.301 0.151 199.8 +90: Time: 0.380 0.190 199.9 90: (ns/day) (hour/ns) -90: Performance: 12.050 1.992 +90: Performance: 9.546 2.514 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (195 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (217 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -332231,7 +332171,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 100 steps, 0.1 ps. -90: Setting the LD random seed to -5653058 +90: Setting the LD random seed to 2002747257 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -332272,11 +332212,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.752 0.376 199.9 +90: Time: 0.420 0.210 199.9 90: (ns/day) (hour/ns) -90: Performance: 23.187 1.035 +90: Performance: 41.535 0.578 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (574 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (345 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -332377,7 +332317,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -35672105 +90: Setting the LD random seed to -1677725825 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332416,11 +332356,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.240 0.120 199.8 +90: Time: 0.157 0.078 199.7 90: (ns/day) (hour/ns) -90: Performance: 15.136 1.586 +90: Performance: 23.144 1.037 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (363 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (213 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -332527,7 +332467,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -134217763 +90: Setting the LD random seed to -940966093 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332566,11 +332506,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.247 0.123 199.8 +90: Time: 0.128 0.064 199.6 90: (ns/day) (hour/ns) -90: Performance: 14.699 1.633 +90: Performance: 28.189 0.851 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (305 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (197 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -332611,7 +332551,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 1576001526 +90: Setting the LD random seed to -276828241 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332650,11 +332590,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.099 0.050 199.2 +90: Time: 0.058 0.029 199.2 90: (ns/day) (hour/ns) -90: Performance: 36.360 0.660 +90: Performance: 62.167 0.386 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (217 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (186 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -332693,11 +332633,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.056 0.028 198.7 +90: Time: 0.042 0.021 198.9 90: (ns/day) (hour/ns) -90: Performance: 63.834 0.376 +90: Performance: 86.542 0.277 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -48235537 +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -16827713 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332732,7 +332672,7 @@ 90: Estimate for the relative computational load of the PME mesh part: 0.88 90: 90: This run will generate roughly 0 Mb of data -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (206 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (164 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -332781,7 +332721,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -72387587 +90: Setting the LD random seed to 1877200895 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332820,11 +332760,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.167 0.083 199.8 +90: Time: 0.183 0.092 199.8 90: (ns/day) (hour/ns) -90: Performance: 21.746 1.104 +90: Performance: 19.793 1.213 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (235 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (253 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -332873,7 +332813,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -1358961419 +90: Setting the LD random seed to -311435617 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -332912,17 +332852,17 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.087 0.044 199.6 +90: Time: 0.065 0.033 199.6 90: (ns/day) (hour/ns) -90: Performance: 41.519 0.578 +90: Performance: 55.442 0.433 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (213 ms) -90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (5045 ms total) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (169 ms) +90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (8772 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 14 tests from 2 test suites ran. (5532 ms total) +90: [==========] 14 tests from 2 test suites ran. (14704 ms total) 90: [ PASSED ] 14 tests. -90/96 Test #90: MdrunFEPTests ................................ Passed 5.79 sec +90/96 Test #90: MdrunFEPTests ................................ Passed 14.98 sec test 91 Start 91: MdrunPullTests @@ -332982,11 +332922,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 1.722 0.861 200.0 +91: Time: 0.063 0.031 199.4 91: (ns/day) (hour/ns) -91: Performance: 2.108 11.388 +91: Performance: 57.789 0.415 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (1203 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (509 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333037,11 +332977,11 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.389 0.195 199.9 +91: Time: 0.640 0.320 199.9 91: (ns/day) (hour/ns) -91: Performance: 9.320 2.575 +91: Performance: 5.664 4.237 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (501 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (633 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333094,15 +333034,12 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 10 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.977 0.488 199.9 +91: Time: 0.041 0.021 199.2 91: (ns/day) (hour/ns) -91: Performance: 3.715 6.461 +91: Performance: 87.821 0.273 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (876 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (312 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -333154,21 +333091,18 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 19 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.301 0.151 199.8 +91: Time: 0.218 0.109 199.8 91: (ns/day) (hour/ns) -91: Performance: 12.025 1.996 +91: Performance: 16.613 1.445 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (498 ms) -91: [----------] 4 tests from PullTest/PullIntegrationTest (3080 ms total) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (359 ms) +91: [----------] 4 tests from PullTest/PullIntegrationTest (1814 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 4 tests from 1 test suite ran. (3126 ms total) +91: [==========] 4 tests from 1 test suite ran. (2010 ms total) 91: [ PASSED ] 4 tests. -91/96 Test #91: MdrunPullTests ............................... Passed 3.41 sec +91/96 Test #91: MdrunPullTests ............................... Passed 2.33 sec test 92 Start 92: MdrunRotationTests @@ -333212,7 +333146,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -138740041 +92: Setting the LD random seed to 2079260607 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333231,13 +333165,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.031 0.016 198.9 +92: Time: 0.027 0.013 198.5 92: (ns/day) (hour/ns) -92: Performance: 289.607 0.083 +92: Performance: 335.497 0.072 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (33 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (25 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 92: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333271,7 +333205,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 981263509 +92: Setting the LD random seed to -1342324818 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333290,13 +333224,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.021 0.011 198.6 +92: Time: 0.023 0.011 198.4 92: (ns/day) (hour/ns) -92: Performance: 423.331 0.057 +92: Performance: 391.486 0.061 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (30 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (24 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 92: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333330,7 +333264,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -436734035 +92: Setting the LD random seed to -687875105 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333349,13 +333283,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.021 0.011 198.4 +92: Time: 0.030 0.015 198.8 92: (ns/day) (hour/ns) -92: Performance: 422.742 0.057 +92: Performance: 297.180 0.081 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (32 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (28 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 92: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333389,7 +333323,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -872792645 +92: Setting the LD random seed to -29507585 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333408,13 +333342,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.031 0.016 198.9 +92: Time: 0.027 0.013 198.8 92: (ns/day) (hour/ns) -92: Performance: 288.941 0.083 +92: Performance: 334.591 0.072 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (32 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (28 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 92: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333448,7 +333382,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -137171009 +92: Setting the LD random seed to -1074630785 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333467,13 +333401,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.563 0.282 199.9 +92: Time: 0.024 0.012 198.7 92: (ns/day) (hour/ns) -92: Performance: 15.952 1.505 +92: Performance: 365.736 0.066 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (306 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (21 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 92: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333507,7 +333441,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -402866820 +92: Setting the LD random seed to -34160644 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333526,13 +333460,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.164 0.082 199.8 +92: Time: 0.032 0.016 199.0 92: (ns/day) (hour/ns) -92: Performance: 54.855 0.438 +92: Performance: 280.365 0.086 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (97 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (26 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 92: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333566,7 +333500,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -8716802 +92: Setting the LD random seed to -549978113 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333585,13 +333519,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.023 0.012 198.7 +92: Time: 0.027 0.014 198.9 92: (ns/day) (hour/ns) -92: Performance: 387.980 0.062 +92: Performance: 328.909 0.073 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (45 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (23 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 92: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333625,7 +333559,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -622988353 +92: Setting the LD random seed to -4491293 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333644,13 +333578,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.027 0.013 198.8 +92: Time: 0.022 0.011 198.0 92: (ns/day) (hour/ns) -92: Performance: 336.545 0.071 +92: Performance: 395.728 0.061 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (25 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (23 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 92: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333684,7 +333618,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1747063298 +92: Setting the LD random seed to -688980161 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333703,13 +333637,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.028 0.014 198.9 +92: Time: 0.031 0.016 198.9 92: (ns/day) (hour/ns) -92: Performance: 315.838 0.076 +92: Performance: 285.895 0.084 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (31 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (29 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 92: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333743,7 +333677,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -6307909 +92: Setting the LD random seed to -691011588 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333762,13 +333696,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.029 0.015 199.1 +92: Time: 2.681 1.341 200.0 92: (ns/day) (hour/ns) -92: Performance: 303.786 0.079 +92: Performance: 3.352 7.161 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (27 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (2815 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 92: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333802,7 +333736,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -276004945 +92: Setting the LD random seed to -404768849 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333821,13 +333755,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 2.366 1.183 200.0 +92: Time: 1.360 0.680 200.0 92: (ns/day) (hour/ns) -92: Performance: 3.797 6.321 +92: Performance: 6.605 3.634 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (1205 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (688 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 92: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -333861,7 +333795,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to 2096625405 +92: Setting the LD random seed to 2134896254 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -333880,19 +333814,19 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.054 0.027 199.4 +92: Time: 2.853 1.426 200.0 92: (ns/day) (hour/ns) -92: Performance: 165.860 0.145 +92: Performance: 3.150 7.619 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (48 ms) -92: [----------] 12 tests from RotationWorks/RotationTest (1918 ms total) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (1487 ms) +92: [----------] 12 tests from RotationWorks/RotationTest (5222 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 12 tests from 1 test suite ran. (1965 ms total) +92: [==========] 12 tests from 1 test suite ran. (5509 ms total) 92: [ PASSED ] 12 tests. -92/96 Test #92: MdrunRotationTests ........................... Passed 2.22 sec +92/96 Test #92: MdrunRotationTests ........................... Passed 5.95 sec test 93 Start 93: MdrunSimulatorComparison @@ -333905,7 +333839,7 @@ 93: 93: YOU HAVE 82 DISABLED TESTS 93: -93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.28 sec +93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.35 sec test 94 Start 94: MdrunVirtualSiteTests @@ -333931,13 +333865,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 94: @@ -333952,9 +333879,16 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -333976,29 +333910,35 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 2.8%. -94: The balanceable part of the MD step is 40%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.1%. -94: +94: Average load imbalance: 19.3%. +94: The balanceable part of the MD step is 36%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 6.9%. +94: +94: NOTE: 6.9 % of the available CPU time was lost due to load imbalance +94: in the domain decomposition. +94: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +94: You can also consider manually changing the decomposition (option -dd); +94: e.g. by using fewer domains along the box dimension in which there is +94: considerable inhomogeneity in the simulated system. 94: -94: NOTE: 49 % of the run time was spent communicating energies, +94: NOTE: 50 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.130 0.065 199.7 +94: Time: 2.352 1.176 200.0 94: (ns/day) (hour/ns) -94: Performance: 11.983 2.003 +94: Performance: 0.661 36.293 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: trr version: GMX_trn_file (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading virtual site types... +94: Reading virtual site types... +94: trr version: GMX_trn_file (single precision) 94: trr version: GMX_trn_file (single precision) 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (96 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (1217 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -334030,9 +333970,9 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334054,27 +333994,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 3.2%. -94: The balanceable part of the MD step is 39%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.2%. +94: Average load imbalance: 7.7%. +94: The balanceable part of the MD step is 34%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.6%. 94: 94: -94: NOTE: 44 % of the run time was spent communicating energies, +94: NOTE: 50 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.025 0.013 196.2 +94: Time: 1.652 0.826 200.0 94: (ns/day) (hour/ns) -94: Performance: 60.507 0.397 +94: Performance: 0.941 25.499 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: +94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (32 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (834 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -334107,9 +334047,9 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334131,24 +334071,28 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 2.3%. -94: The balanceable part of the MD step is 41%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 0.9%. +94: Average load imbalance: 7.0%. +94: The balanceable part of the MD step is 37%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.6%. 94: 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 2.009 1.005 200.0 +94: Time: 0.018 0.009 198.7 94: (ns/day) (hour/ns) -94: Performance: 0.774 31.005 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 85.021 0.282 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: ectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading virtual site types... 94: +94: Reading virtual site types... 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (21 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -334159,10 +334103,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (1022 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -334180,14 +334120,6 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: This run will generate roughly 0 Mb of data -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -334195,6 +334127,14 @@ 94: 94: 94: There were 4 NOTEs +94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334214,22 +334154,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.460 0.230 199.9 +94: Time: 0.018 0.009 198.6 94: (ns/day) (hour/ns) -94: Performance: 3.376 7.109 +94: Performance: 85.133 0.282 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (258 ms) +94: +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (20 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -334248,7 +334188,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites +94: 94: Number of degrees of freedom in T-Coupling group System is 45.00 +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -334256,8 +334198,6 @@ 94: error significantly. 94: 94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -334292,22 +334232,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 1.340 0.670 200.0 +94: Time: 0.023 0.012 198.6 94: (ns/day) (hour/ns) -94: Performance: 1.161 20.679 +94: Performance: 67.174 0.357 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (689 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (25 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -334370,24 +334310,24 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 2.158 1.079 200.0 +94: Time: 0.017 0.009 198.8 94: (ns/day) (hour/ns) -94: Performance: 0.721 33.304 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: ectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 89.817 0.267 +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (1107 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 +94: Reading virtual site types... 94: 94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (21 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 +94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 94: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -334453,22 +334393,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.320 0.160 199.9 +94: Time: 0.016 0.008 198.9 94: (ns/day) (hour/ns) -94: Performance: 4.860 4.938 +94: Performance: 95.658 0.251 +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: ectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... +94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (183 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (21 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -334492,21 +334432,15 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: -94: Number of degrees of freedom in T-Coupling group System is 45.00 -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -334516,6 +334450,12 @@ 94: 94: There were 5 NOTEs 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334536,22 +334476,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.647 0.324 199.9 +94: Time: 0.013 0.007 198.4 94: (ns/day) (hour/ns) -94: Performance: 2.401 9.994 +94: Performance: 117.924 0.204 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... 94: -94: 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (354 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (18 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -334585,7 +334525,13 @@ 94: error significantly. 94: 94: -94: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: +94: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: pectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: @@ -334593,12 +334539,6 @@ 94: 94: There were 5 NOTEs 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334619,22 +334559,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.669 0.334 199.9 +94: Time: 0.012 0.006 198.2 94: (ns/day) (hour/ns) -94: Performance: 2.325 10.322 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: ectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 123.516 0.194 +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (406 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (16 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -334667,9 +334607,9 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used @@ -334691,21 +334631,28 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 6.7%. -94: The balanceable part of the MD step is 43%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.9%. +94: Average load imbalance: 4.1%. +94: The balanceable part of the MD step is 19%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 0.8%. 94: 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.311 0.156 199.8 +94: Time: 0.016 0.008 198.8 94: (ns/day) (hour/ns) -94: Performance: 4.999 4.801 +94: Performance: 95.200 0.252 +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading virtual site types... 94: +94: Reading virtual site types... +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (15 ms) +94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -334716,13 +334663,6 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: -94: Reading virtual site types... -94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (169 ms) -94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -334767,27 +334707,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 4.8%. -94: The balanceable part of the MD step is 46%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.2%. +94: Average load imbalance: 0.2%. +94: The balanceable part of the MD step is 38%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 0.1%. 94: 94: 94: NOTE: 50 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.521 0.260 199.9 +94: Time: 0.319 0.160 199.9 94: (ns/day) (hour/ns) -94: Performance: 2.986 8.038 +94: Performance: 4.867 4.931 +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: ectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (325 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (165 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -334813,16 +334753,18 @@ 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: -94: There are 6 non-linear virtual site constructions. Their +94: There are 6 non-linear virtual site constructions. Their contribution to +94: the energy error is approximated. In most cases this does not affect the +94: error significantly. +94: +94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: contribution to -94: the energy error is approximated. In most cases this does not affect the -94: error significantly. 94: +94: This run will generate roughly 0 Mb of data 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -334831,8 +334773,6 @@ 94: 94: 94: There were 4 NOTEs -94: -94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -334852,22 +334792,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.332 0.166 199.9 +94: Time: 0.020 0.010 198.8 94: (ns/day) (hour/ns) -94: Performance: 4.684 5.124 +94: Performance: 78.032 0.308 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading virtual site types... 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (257 ms) +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (20 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -334902,17 +334842,17 @@ 94: 94: 94: -94: There were 4 NOTEs -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: +94: There were 4 NOTEs +94: 94: This run will generate roughly 0 Mb of data +94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -334930,22 +334870,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 1.400 0.700 200.0 +94: Time: 0.016 0.008 198.8 94: (ns/day) (hour/ns) -94: Performance: 1.111 21.605 -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: ectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Performance: 94.540 0.254 +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: +94: Reading virtual site types... +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (748 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (22 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -334982,14 +334922,14 @@ 94: 94: 94: -94: There were 4 NOTEs -94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: +94: There were 4 NOTEs +94: 94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -335010,22 +334950,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 45 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.016 0.008 196.6 +94: Time: 0.016 0.008 198.4 94: (ns/day) (hour/ns) -94: Performance: 97.953 0.245 +94: Performance: 98.347 0.244 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: 94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (72 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -335054,21 +334994,21 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: -94: There were 4 NOTEs +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: +94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -335088,22 +335028,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 50 % of the run time was spent communicating energies, +94: NOTE: 46 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.573 0.286 199.9 +94: Time: 0.015 0.007 198.5 94: (ns/day) (hour/ns) -94: Performance: 2.715 8.839 +94: Performance: 105.668 0.227 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (327 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (17 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -335124,18 +335064,10 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: This run will generate roughly 0 Mb of data -94: Number of degrees of freedom in T-Coupling group System is 45.00 -94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -335148,6 +335080,14 @@ 94: 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data +94: 94: There were 4 NOTEs 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -335167,23 +335107,23 @@ 94: 8 steps, 0.0 ps. 94: 94: Writing final coordinates. -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: 94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.026 0.013 198.5 +94: Time: 0.015 0.007 198.0 94: (ns/day) (hour/ns) -94: Performance: 58.667 0.409 +94: Performance: 104.881 0.229 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading virtual site types... 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (51 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (19 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -335212,21 +335152,21 @@ 94: error significantly. 94: 94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: This run will generate roughly 0 Mb of data -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -335246,22 +335186,22 @@ 94: 94: Writing final coordinates. 94: -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.020 0.010 198.2 +94: Time: 0.020 0.010 199.0 94: (ns/day) (hour/ns) -94: Performance: 76.976 0.312 +94: Performance: 78.118 0.307 +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... +94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (43 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (22 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -335296,8 +335236,6 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: This run will generate roughly 0 Mb of data -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335305,6 +335243,8 @@ 94: 94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 @@ -335324,22 +335264,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 46 % of the run time was spent communicating energies, +94: NOTE: 47 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.030 0.015 198.9 +94: Time: 0.017 0.008 198.5 94: (ns/day) (hour/ns) -94: Performance: 51.246 0.468 +94: Performance: 91.865 0.261 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... +94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (36 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (20 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -335385,8 +335325,6 @@ 94: 94: 94: There were 4 NOTEs -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: @@ -335395,6 +335333,8 @@ 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -335412,22 +335352,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 48 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.027 0.014 198.6 +94: Time: 0.020 0.010 199.1 94: (ns/day) (hour/ns) -94: Performance: 56.737 0.423 -94: Reading virtual site types... +94: Performance: 76.618 0.313 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (37 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (24 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -335439,14 +335379,27 @@ 94: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: Setting nstcalcenergy (100) equal to nstenergy (4) 94: +94: Generated 3 of the 6 non-bonded parameter combinations +94: +94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: +94: Cleaning up constraints and constant bonded interactions with virtual sites 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: +94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the 94: error significantly. 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335454,23 +335407,10 @@ 94: 94: 94: There were 4 NOTEs -94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Generated 3 of the 6 non-bonded parameter combinations -94: -94: Excluding 3 bonded neighbours molecule type 'VSTEST' -94: -94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: -94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: 94: This run will generate roughly 0 Mb of data +94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 94: 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -335492,18 +335432,18 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.034 0.017 198.7 +94: Time: 0.018 0.009 198.7 94: (ns/day) (hour/ns) -94: Performance: 45.073 0.532 +94: Performance: 87.398 0.275 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (41 ms) +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (24 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -335536,8 +335476,6 @@ 94: 94: Note that mdrun will redetermine rlist based on the actual pair-list setup 94: -94: This run will generate roughly 0 Mb of data -94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. @@ -335545,6 +335483,8 @@ 94: 94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 @@ -335564,21 +335504,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 47 % of the run time was spent communicating energies, +94: NOTE: 48 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.027 0.014 198.8 +94: Time: 0.028 0.014 199.1 94: (ns/day) (hour/ns) -94: Performance: 56.894 0.422 +94: Performance: 55.922 0.429 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: 94: Reading virtual site types... -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (36 ms) +94: Reading virtual site types... +94: +94: +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (27 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -335587,17 +335528,16 @@ 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/32 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/33 (0 ms) -94: Reading virtual site types... 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (6320 ms total) +94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (2598 ms total) 94: 94: [----------] Global test environment tear-down -94: [==========] 37 tests from 2 test suites ran. (6388 ms total) +94: [==========] 37 tests from 2 test suites ran. (2710 ms total) 94: [ PASSED ] 37 tests. -94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 6.77 sec +94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 3.15 sec test 95 Start 95: EnsembleHistogramPotentialPlugin.ForceCalc @@ -335616,7 +335556,7 @@ 95: [----------] Global test environment tear-down 95: [==========] 1 test from 1 test suite ran. (0 ms total) 95: [ PASSED ] 1 test. -95/96 Test #95: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.19 sec +95/96 Test #95: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.16 sec test 96 Start 96: EnsembleBoundingPotentialPlugin.ForceCalc @@ -335635,20 +335575,20 @@ 96: [----------] Global test environment tear-down 96: [==========] 1 test from 1 test suite ran. (0 ms total) 96: [ PASSED ] 1 test. -96/96 Test #96: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.18 sec +96/96 Test #96: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.16 sec 100% tests passed, 0 tests failed out of 96 Label Time Summary: -GTest = 602.77 sec*proc (92 tests) -IntegrationTest = 379.91 sec*proc (31 tests) -MpiTest = 426.09 sec*proc (23 tests) -QuickGpuTest = 149.01 sec*proc (23 tests) -SlowGpuTest = 332.81 sec*proc (14 tests) -SlowTest = 195.32 sec*proc (14 tests) -UnitTest = 27.54 sec*proc (47 tests) +GTest = 506.35 sec*proc (92 tests) +IntegrationTest = 297.79 sec*proc (31 tests) +MpiTest = 350.02 sec*proc (23 tests) +QuickGpuTest = 97.33 sec*proc (23 tests) +SlowGpuTest = 272.77 sec*proc (14 tests) +SlowTest = 178.37 sec*proc (14 tests) +UnitTest = 30.19 sec*proc (47 tests) -Total Test time (real) = 300.18 sec +Total Test time (real) = 252.14 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -335863,10 +335803,10 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (60.9s) --- Generating done (1.9s) +-- Configuring done (40.5s) +-- Generating done (1.1s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/documentation -/usr/bin/make -j42 manual -C build/documentation +/usr/bin/make -j40 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -335879,534 +335819,537 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f 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src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/parsort.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/parsort.png +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/ring.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g 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-I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/alltoall.cpp -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/drift-all.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/flowchart.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/flowchart.png -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include 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/build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/adler32.c +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserError.cpp.o -MF CMakeFiles/muparser.dir/src/muParserError.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserError.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/muparser/src/muParserError.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT 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VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas 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-I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/fixpoint.c make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c /usr/bin/make -f 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/fp-highres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/fp-highres.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.28 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2025.2/admin -D GMX_CLANG_MINIMUM_REQUIRED_VERSION=14 -D GMX_GCC_MINIMUM_REQUIRED_VERSION=11 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.2/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.2 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.2/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/alltoall.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/int-mat.pdf -antialias -quality 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&& /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/nblib/index.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/nblib/index.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/nblib/guide-to-writing-MD-programs.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/nblib/guide-to-writing-MD-programs.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/index.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/preface.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/preface.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/introduction.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/introduction.rst @@ -336547,7 +336490,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/equipotential.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/equipotential.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/field.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/field.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/gaussians.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/gaussians.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-image-conversion-timestamp.txt cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/lambda-values.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/lambda-values.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/pulldirrel.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/pulldirrel.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/pull.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/pull.pdf @@ -336563,8 +336505,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 8%] Built target sphinx-image-conversion cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input-rst-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 34%] Built target sphinx-input-rst @@ -336599,35 +336539,35 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/checkpointhelper.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/compositesimulatorelement.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/computeglobalselement.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/constraintelement.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/energydata.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pullelement.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/simulatoralgorithm.cpp @@ -337471,8 +337411,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 @@ -337547,9 +337487,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] @@ -373110,7 +373050,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (831 pages, 13343945 bytes). +Output written on gromacs.pdf (831 pages, 13343935 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -375459,7 +375399,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (840 pages, 13759793 bytes). +Output written on gromacs.pdf (840 pages, 13759797 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -377803,7 +377743,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (840 pages, 13759702 bytes). +Output written on gromacs.pdf (840 pages, 13759678 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [100%] Built target pdf @@ -377820,7 +377760,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -j42 man -C build/documentation +/usr/bin/make -j40 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -377834,158 +377774,158 @@ /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make 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Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs 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src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 5%] Built target sphinx-image-conversion -[ 5%] Built target internal_rpc_xdr +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +[ 2%] Built target lmfit_objlib +[ 5%] Built target sphinx-image-conversion +[ 5%] Built target internal_rpc_xdr make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 5%] Built target lmfit_objlib -[ 5%] Built target scanner -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 7%] Built target tng_io_obj make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -[ 8%] Built target tng_io_zlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 7%] Built target scanner +[ 7%] Built target tng_io_zlib +[ 7%] Built target energyanalysis +[ 7%] Built target linearalgebra make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 8%] Built target linearalgebra -[ 8%] Built target energyanalysis +[ 7%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 8%] Built target gmx_objlib +[ 8%] Built target tng_io_obj [ 8%] Built target mdrun_objlib +[ 8%] Built target release-version-info +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend [ 10%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 13%] Built target thread_mpi +[ 13%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 10%] Built target release-version-info -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -[ 11%] Built target options -[ 13%] Built target thread_mpi +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 26%] Built target pulling [ 38%] Built target sphinx-input-rst -[ 41%] Built target colvars_objlib +[ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +[ 41%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377995,9 +377935,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 41%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 41%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -378014,9 +377954,9 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -378064,9 +378004,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -378075,7 +378015,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -j42 webpage -C build/documentation +/usr/bin/make -j40 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -378088,214 +378028,214 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra 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'/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/doxygen-source-timestamp.txt -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 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-/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 5%] Built target sphinx-image-conversion /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 5%] Built target scanner +[ 0%] Built target scanner +[ 5%] Built target sphinx-image-conversion +[ 7%] Built target internal_rpc_xdr [ 7%] Built target tng_io_obj -[ 7%] Built target linearalgebra -[ 8%] Built target internal_rpc_xdr +[ 8%] Built target tng_io_zlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 8%] Built target lmfit_objlib -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 8%] Built target energyanalysis [ 8%] Built target gmx_objlib -[ 10%] Built target tng_io_zlib +[ 8%] Built target linearalgebra +[ 8%] Built target mdrun_objlib [ 10%] Built target thread_mpi -[ 10%] Built target doxygen-source-timestamp [ 11%] Built target muparser [ 13%] Built target options /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 13%] Built target doxygen-source-timestamp [ 13%] Built target release-version-info /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend -[ 13%] Built target energyanalysis -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" -[ 16%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -[ 16%] Built target mdrun_objlib +[ 16%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 16%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -[ 41%] Built target sphinx-input-rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 41%] Built target sphinx-input-rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build [ 41%] Built target doxygen-version -[ 41%] Built target taskassignment /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +[ 41%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 42%] Built target modularsimulator -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs +[ 42%] Built target modularsimulator +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 15 of file 'Doxyfile-xml' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 98%] Built target libgromacs @@ -378307,11 +378247,11 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -378370,9 +378310,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -378406,19 +378346,19 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/electricfield.cpp:186: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/checkpoint.h:120: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/checkpoint.h:125: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found +/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/checkpointdata.h:256: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command @@ -378627,28 +378567,28 @@ /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-user.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.2/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.2 -B /build/reproducible-path/gromacs-2025.2/build/documentation -o /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2025.2/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2025.2 -B /build/reproducible-path/gromacs-2025.2/build/documentation -o /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... -warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. - To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" /build/reproducible-path/gromacs-2025.2/docs/doxygen/doxygenxml.py:58: SyntaxWarning: invalid escape sequence '\l' contents of the detailed description (presence of a \libinternal command in /build/reproducible-path/gromacs-2025.2/docs/doxygen/doxygenxml.py:343: SyntaxWarning: invalid escape sequence '\i' self, "\internal does not cover whole documentation" /build/reproducible-path/gromacs-2025.2/docs/doxygen/doxygenxml.py:350: SyntaxWarning: invalid escape sequence '\l' self, "\libinternal should not be used inside \internal" +warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. + To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" Scanning source tree... Reading source files... Reading Doxygen XML files... @@ -378659,22 +378599,22 @@ /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but veryNOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. likely produce extra warnings. + Running Doxygen... -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" @@ -378703,9 +378643,9 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/selectioncollection.cpp:978: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) noexcept (function) of namespace gmx is not documented. @@ -379552,12 +379492,12 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command @@ -380806,19 +380746,19 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:82: warning: unable to resolve reference to 'ElecType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/nbnxm_enums.h:106: warning: unable to resolve reference to 'VdwType' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:59: warning: unable to resolve reference to 'ChangeSettingType' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:170: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/requirements.cpp:63: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:418: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:398: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:99: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/utility/stringutil.h:143: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:295: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found -/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command +/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include/gromacs/simd/simd.h:340: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved /build/reproducible-path/gromacs-2025.2/api/legacy/include/gromacs/selection/selectionenums.h:82: warning: explicit link request to 'SelectionFlag' could not be resolved @@ -380917,6 +380857,8 @@ warning: Include graph for 'partition.cpp' not generated, too many nodes (61), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/reversetopology.cpp:412: warning: Member dd_make_reverse_top(FILE *fplog, gmx_domdec_t *dd, const gmx_mtop_t &mtop, const gmx::VirtualSitesHandler *vsite, const t_inputrec &inputrec, const DDBondedChecking ddBondedChecking) (function) of file reversetopology.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/ewald.cpp:73: warning: Member cvec (typedef) of file ewald.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:578: warning: Member initGrids(gmx::ArrayRef< PmeAndFftGrids > gridsSet, const gmx_pme_t &pme, const bool requestReproducibility, gmx::ArrayRef< std::vector< AlignedVector< real > > > gridsStorage) (function) of file pme.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:1799: warning: Member parallel_3dfft_destroy(gmx_parallel_3dfft *pfft_setup) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_force_sender_gpu_impl.h:58: warning: Member hardware_destructive_interference_size (variable) of file pme_force_sender_gpu_impl.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_gather_sycl.cpp:702: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_gather_sycl.cpp:706: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_gather_sycl.cpp is not documented. @@ -380973,8 +380915,6 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_solve_sycl.cpp:54: warning: Member mode (typedef) of file pme_solve_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_spread_sycl.cpp:438: warning: Member INSTANTIATE_2(order, numGrids, threadsPerAtom, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme_spread_sycl.cpp:444: warning: Member INSTANTIATE(order, subGroupSize) (macro definition) of file pme_spread_sycl.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:578: warning: Member initGrids(gmx::ArrayRef< PmeAndFftGrids > gridsSet, const gmx_pme_t &pme, const bool requestReproducibility, gmx::ArrayRef< std::vector< AlignedVector< real > > > gridsStorage) (function) of file pme.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/pme.cpp:1799: warning: Member parallel_3dfft_destroy(gmx_parallel_3dfft *pfft_setup) (function) of file pme.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp:129: warning: Member enumValueToString(PmeSolveAlgorithm enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp:136: warning: Member enumValueToString(GridOrdering enumValue) (function) of namespace gmx::test::anonymous_namespace{pmesolvetest.cpp} is not documented. @@ -380983,18 +380923,14 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:104: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp:435: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp:445: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:258: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp:303: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:266: warning: Member inputGrids (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft_mpi.cpp:270: warning: Member inputBackends (variable) of namespace gmx::test is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:86: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp:63: warning: Member TypeAndName (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp:65: warning: Member FileTypeTestParams (typedef) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp:116: warning: Member testParams (variable) of namespace gmx::test::anonymous_namespace{filetypes.cpp} is not documented. @@ -381003,6 +380939,10 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:94: warning: Member getReferenceMapping() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:211: warning: Member generateReferenceMatrix4x3() (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp:234: warning: Member compareRealValues(const t_matrix &input, real **values, basic_mdspan< const float, extents< 4, 3 > > ref) (function) of namespace gmx::test::anonymous_namespace{matio.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:82: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:83: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:85: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp:86: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp:76: warning: Member compareValues(basic_mdspan< const double, dynamicExtents2D > ref, basic_mdspan< const double, dynamicExtents2D > test) (function) of namespace gmx::test::anonymous_namespace{xvgio.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:110: warning: Member c_numAtomTypes (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp:520: warning: Member c_softcoreBeutlerAlphaOrGapsysLinpointScaling (variable) of namespace gmx::test::anonymous_namespace{nb_free_energy.cpp} is not documented. @@ -381081,6 +381021,10 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/device_management.cpp:111: warning: Member uuidToString(const std::array< std::byte, 16 > &uuid) (function) of namespace gmx::test::anonymous_namespace{device_management.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp:166: warning: Member checkHardwareTopology(TestReferenceChecker *checker, const HardwareTopology &hwTop) (function) of namespace gmx::test::anonymous_namespace{mockhardwaretopology.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3075: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3086: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:61: warning: Member c_threadsPerBlock (variable) of file listed_forces_gpu_impl_gpu.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:875: warning: Member mode (typedef) of namespace gmx is not documented. @@ -381103,22 +381047,18 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/pairs.cpp:173: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/pairs.cpp:209: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3057: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3059: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3075: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/bonded.cpp:3086: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp:159: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:59: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:69: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:182: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:192: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/nrjac.cpp:201: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/optimization.cpp:66: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp:399: warning: Member IntegerTypes (typedef) of namespace gmx::test::anonymous_namespace{functions.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/math/neldermead.cpp:102: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp:98: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp:172: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/energyoutput.h:87: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. @@ -381142,25 +381082,11 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/settletestrunners.h:61: warning: Member GPU_SETTLE_SUPPORTED (macro definition) of file settletestrunners.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/update_constrain_gpu_impl.cpp:69: warning: Member sc_haveGpuConstraintSupport (variable) of file update_constrain_gpu_impl.cpp is not documented. warning: Include graph for 'md.cpp' not generated, too many nodes (90), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -warning: Include graph for 'mimic.cpp' not generated, too many nodes (64), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -warning: Include graph for 'minimize.cpp' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/minimize.cpp:176: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/minimize.cpp:178: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/minimize.cpp:181: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. -warning: Include graph for 'rerun.cpp' not generated, too many nodes (66), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/rerun.cpp:126: warning: Member executeRerunTest(TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int numWarningsToTolerate, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test::anonymous_namespace{rerun.cpp} is not documented. warning: Include graph for 'runner.cpp' not generated, too many nodes (112), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/simulationinput.h:120: warning: Member globalSimulationState(const SimulationInput &) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/simulationinput.h:121: warning: Member applyGlobalInputRecord(const SimulationInput &, t_inputrec *) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/simulationinput.h:122: warning: Member applyGlobalTopology(const SimulationInput &, gmx_mtop_t *) (function) of namespace gmx is not documented. warning: Include graph for 'tpi.cpp' not generated, too many nodes (50), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. -/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp:88: warning: Member ListOfInteractionsToTest (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp:89: warning: Member FreeEnergyReferenceTestParams (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:186: warning: Member gmx_sumd_sim(int gmx_unused nr, double gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:195: warning: Member gmx_sumf_sim(int gmx_unused nr, float gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:204: warning: Member gmx_sumi_sim(int gmx_unused nr, int gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:213: warning: Member gmx_sumli_sim(int gmx_unused nr, int64_t gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:391: warning: Member multisim_int_all_are_equal(const gmx_multisim_t *ms, int64_t value) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/atominfo.h:64: warning: Member sc_atomInfo_HasPerturbedCharge (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/atominfo.h:65: warning: Member sc_atomInfo_Exclusion (variable) of namespace gmx is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/atominfo.h:66: warning: Member sc_atomInfo_Constraint (variable) of namespace gmx is not documented. @@ -381175,13 +381101,13 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/awh_history.cpp:123: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationGridHistory *correlationGridHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/awh_history.cpp:144: warning: Member doCheckpointData(CheckpointData< operation > checkpointData, AwhBiasHistory *awhBiasHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/awh_history.cpp:68: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/forcebuffers.cpp:66: warning: Member c_forces (variable) of namespace gmx::test::anonymous_namespace{forcebuffers.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp:147: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:78: warning: Member makeFepvals(const std::vector< double > &lambdaVdw, const std::vector< double > &lambdaCoul) (function) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:69: warning: Member c_numLambdas (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:71: warning: Member dhdlVdw (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:72: warning: Member dhdlCoul (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/enerdata.cpp:74: warning: Member dhdlLinearZero (variable) of namespace gmx::test::anonymous_namespace{enerdata.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/forcebuffers.cpp:66: warning: Member c_forces (variable) of namespace gmx::test::anonymous_namespace{forcebuffers.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/multipletimestepping.cpp:147: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/energydata.cpp:402: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{energydata.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp:129: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{expandedensembleelement.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp:183: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{firstorderpressurecoupling.cpp} is not documented. @@ -381398,8 +381324,6 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/pbc.cpp:1433: warning: Member putAtomsInBoxTemplated(PbcType pbcType, const matrix box, const matrix boxDeformation, gmx::ArrayRef< gmx::RVec > x, gmx::ArrayRef< gmx::RVec > v) (function) of file pbc.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/pbc_simd.cpp:56: warning: Member set_pbc_simd(const t_pbc gmx_unused *pbc, real gmx_unused *pbc_simd) (function) of file pbc_simd.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp:128: warning: Member COMInPlaceTestParams (typedef) of namespace gmx::test::anonymous_namespace{com.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp:178: warning: Member isTransformationPullSetup(const std::string &pullSetupName) (function) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp:84: warning: Member c_mdpPullParams (variable) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/compiler.cpp:2029: warning: found documented return type for analyze_static that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/compiler.cpp:1844: warning: found documented return type for evaluate_boolean_static_part that does not return anything /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/compiler.cpp:1766: warning: found documented return type for init_method that does not return anything @@ -381497,6 +381421,16 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include/gromacs/timing/instrumentation.h:216: warning: Member traceRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include/gromacs/timing/instrumentation.h:217: warning: Member traceSubRangeStart(gmx_unused const char *rangeName, gmx_unused int rangeId) (function) of file instrumentation.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/trjconv.cpp:160: warning: Member DumpTestParameters (typedef) of namespace gmx::test::anonymous_namespace{trjconv.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:198: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:130: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:143: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:156: warning: Member checkParticle(TestReferenceChecker *checker, const SimulationParticle &particle) (function) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:201: warning: Member testParticleMassOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:202: warning: Member testParticleMassTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:203: warning: Member testParticleChargeOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:204: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:205: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:206: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/ifunc.cpp:46: warning: Member def_bonded(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/ifunc.cpp:51: warning: Member def_pair(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/ifunc.cpp:56: warning: Member def_bondedt(const char *str, const char *lstr, int nra, int nrpa, int nrpb) (function) of file ifunc.cpp is not documented. @@ -381515,21 +381449,11 @@ /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/symtab.cpp:332: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:72: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:79: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:86: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp:100: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:198: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:130: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:143: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:156: warning: Member checkParticle(TestReferenceChecker *checker, const SimulationParticle &particle) (function) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:201: warning: Member testParticleMassOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:202: warning: Member testParticleMassTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:203: warning: Member testParticleChargeOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:204: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:205: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp:206: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/symtab.cpp:332: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp:76: warning: Member DsspTestParams (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp:71: warning: Member GyrateTestParamsMerge (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/modules/hbond.cpp:185: warning: Member c_maxHydrogensWithOxygen (variable) of namespace gmx::analysismodules::anonymous_namespace{hbond.cpp} is not documented. @@ -381607,9 +381531,25 @@ /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/domain_decomposition.cpp:216: warning: Member nameOfRuntimeFlavor(const RuntimeFlavor runtimeFlavor) (function) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/domain_decomposition.cpp:301: warning: Member sc_mdpFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/domain_decomposition.cpp:397: warning: Member sc_offloadFlavors (variable) of namespace anonymous_namespace{domain_decomposition.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp:88: warning: Member ListOfInteractionsToTest (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp:89: warning: Member FreeEnergyReferenceTestParams (typedef) of namespace gmx::test::anonymous_namespace{freeenergy.cpp} is not documented. +warning: Include graph for 'mimic.cpp' not generated, too many nodes (64), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +warning: Include graph for 'minimize.cpp' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/minimize.cpp:176: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/minimize.cpp:178: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/minimize.cpp:181: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:186: warning: Member gmx_sumd_sim(int gmx_unused nr, double gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:195: warning: Member gmx_sumf_sim(int gmx_unused nr, float gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:204: warning: Member gmx_sumi_sim(int gmx_unused nr, int gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:213: warning: Member gmx_sumli_sim(int gmx_unused nr, int64_t gmx_unused r[], const gmx_multisim_t gmx_unused *ms) (function) of file multisim.cpp is not documented. +/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp:391: warning: Member multisim_int_all_are_equal(const gmx_multisim_t *ms, int64_t value) (function) of file multisim.cpp is not documented. /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/normalmodes.cpp:171: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(NormalModesTest) (function) of namespace gmx::test::anonymous_namespace{normalmodes.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pmetest.cpp:116: warning: Member PmeTestParameters (typedef) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pmetest.cpp:382: warning: Member c_reproducesEnergies (variable) of namespace gmx::test::anonymous_namespace{pmetest.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp:178: warning: Member isTransformationPullSetup(const std::string &pullSetupName) (function) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. +/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp:84: warning: Member c_mdpPullParams (variable) of namespace gmx::test::anonymous_namespace{pull.cpp} is not documented. +warning: Include graph for 'rerun.cpp' not generated, too many nodes (66), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/rerun.cpp:126: warning: Member executeRerunTest(TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, int numWarningsToTolerate, const MdpFieldValues &mdpFieldValues, const EnergyTermsToCompare &energyTermsToCompare, const TrajectoryComparison &trajectoryComparison) (function) of namespace gmx::test::anonymous_namespace{rerun.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simple_mdrun.cpp:196: warning: Member GTEST_ALLOW_UNINSTANTIATED_PARAMETERIZED_TEST(SimpleMdrunTest) (function) of namespace gmx::test::anonymous_namespace{simple_mdrun.cpp} is not documented. /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulatorcomparison.cpp:72: warning: Member runGrompp(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulatorcomparison.cpp:85: warning: Member runMdrun(SimulationRunner *runner, const std::vector< SimulationOptionTuple > &options) (function) of namespace gmx::test is not documented. @@ -383265,7 +383205,7 @@ dh_testroot dh_prep dh_installdirs -/usr/bin/make -j42 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j40 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -383273,139 +383213,139 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi 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/build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -[ 0%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f 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PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target energyanalysis -[ 2%] Built target tng_io_obj -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 0%] Built target lmfit_objlib +[ 2%] Built target internal_rpc_xdr +[ 2%] Built target scanner +[ 4%] Built target tng_io_obj [ 4%] Built target thread_mpi [ 4%] Built target linearalgebra +[ 4%] Built target energyanalysis +[ 6%] Built target gmx_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target lmfit_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 6%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 4%] Built target mdrun_objlib -[ 8%] Built target gmx_objlib [ 8%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 8%] Built target release-version-info -[ 13%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 13%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 13%] Built target taskassignment +make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 13%] Built target taskassignment [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -383432,15 +383372,15 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[ 97%] Built target gmx +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 97%] Built target gmx [ 97%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend @@ -383452,14 +383392,24 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend @@ -383467,6 +383417,8 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" +[100%] Built target argon-forces-integration +[100%] Built target methane-water-integration make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -383474,42 +383426,26 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target gmxapi_extension_ensemblepotential make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +[100%] Built target _gmxapi make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/_gmxapi.dir/link.txt --verbose=1 -[100%] Built target argon-forces-integration [100%] Built target gmxapi_extension_test -[100%] Built target methane-water-integration /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension.dir/link.txt --verbose=1 -/usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,--dependency-file=CMakeFiles/gmxapi_extension.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -o ../../../../lib/myplugin.cpython-313-x86_64-linux-gnu.so CMakeFiles/gmxapi_extension.dir/export_plugin.cpp.o ../../../../lib/libgmxapi_extension_ensemblepotential.a ../../../../lib/libgmxapi_extension_test.a ../../../../lib/libgmxapi_extension_resources.a ../../../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/pythonmodule && /usr/bin/strip /build/reproducible-path/gromacs-2025.2/build/mpi/lib/myplugin.cpython-313-x86_64-linux-gnu.so +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target gmxapi_extension -/usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -flto -Wl,--dependency-file=CMakeFiles/_gmxapi.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -o gmxapi_staging/gmxapi/_gmxapi.cpython-313-x86_64-linux-gnu.so CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o ../../lib/libgmxapi_mpi.so.0.4.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/strip /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/gmxapi_staging/gmxapi/_gmxapi.cpython-313-x86_64-linux-gnu.so -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[100%] Built target _gmxapi make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -383522,452 +383458,452 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README.tutor -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- 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+-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Installing: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -383982,55 +383918,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.10 @@ -384046,110 +383982,110 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -j42 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j40 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/mpi-dp//CMakeFiles/progress.marks @@ -384160,124 +384096,124 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs 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CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +[ 0%] Built target release-version-info make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make 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directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target lmfit_objlib -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 0%] Built target internal_rpc_xdr +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target scanner -[ 0%] Built target thread_mpi -[ 0%] Built target gmx_objlib -[ 0%] Built target energyanalysis make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target linearalgebra +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target scanner [ 0%] Built target mdrun_objlib +[ 0%] Built target linearalgebra +[ 0%] Built target energyanalysis +[ 0%] Built target lmfit_objlib +[ 0%] Built target tng_io_obj +[ 0%] Built target gmx_objlib +[ 0%] Built target thread_mpi +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target options /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 4%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 0%] Built target tng_io_obj -[ 0%] Built target release-version-info -[ 0%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target pulling +[ 4%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi-dp 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384305,27 +384241,27 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 95%] Built target gmx +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[ 95%] Built target gmx +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 97%] Built target gmxapi [100%] Built target nblib +[100%] Built target gmxapi /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384356,452 +384292,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -384816,55 +384752,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.10 @@ -384880,236 +384816,230 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -j42 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j40 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory 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'/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target lmfit_objlib -[ 0%] Built target scanner +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 0%] Built target internal_rpc_xdr +[ 0%] Built target lmfit_objlib [ 0%] Built target linearalgebra -[ 0%] Built target mdrun_objlib [ 0%] Built target energyanalysis +[ 0%] Built target mdrun_objlib +[ 2%] Built target tng_io_obj /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 4%] Built target thread_mpi -[ 6%] Built target tng_io_obj -[ 6%] Built target options +[ 2%] Built target release-version-info +[ 2%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 6%] Built target thread_mpi make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 6%] Built target release-version-info +[ 10%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 10%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 12%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -[ 12%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -385119,16 +385049,22 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 12%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 12%] Built target taskassignment [ 14%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build +[ 14%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -385165,28 +385101,28 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 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make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [100%] Built target gmx [100%] Built target template -[100%] Built target methane-water-integration -[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -385204,452 +385140,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -385657,100 +385593,100 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/fileptr.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/flags.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/enumerationhelpers.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/smalloc.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/classhelpers.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/pleasecite.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/unique_cptr.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/gmxassert.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/stringutil.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/arrayref.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/real.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/baseversion.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/range.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/pleasecite.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/programcontext.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/exceptions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/basedefinitions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/listoflists.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/gmxassert.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/fileptr.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/enumerationhelpers.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/exceptions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/classhelpers.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/current_function.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/baseversion.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/smalloc.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/futil.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectory --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/range.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/stringutil.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/arrayref.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/listoflists.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/utility/unique_cptr.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/ifunc.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/idef.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atoms.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/index.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/topology.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/ifunc.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/topology_enums.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atoms.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/symtab.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/block.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/idef.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/atomprop.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/basicoptions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/timeunitmanager.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/options.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/abstractoption.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionfiletype.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ivaluestore.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoption.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionflags.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vectypes.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/do_fit.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/utilities.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vec.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/functions.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/units.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil/pbc.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/block.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/topology/symtab.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectioncollection.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selection.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/indexutil.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/nbsearch.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoption.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selection.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionenums.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/position.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/nbsearch.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/selection/selectioncollection.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/units.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/functions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/do_fit.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vectypes.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/utilities.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/math/vec.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/oenv.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/filetypes.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/trxio.h --- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/confio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/oenv.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/tpxio.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/pdbio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/confio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/fileio/trxio.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/pbcutil/pbc.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/options.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionflags.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/timeunitmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/basicoptions.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoption.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ivaluestore.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/optionfiletype.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/abstractoption.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectory +-- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 @@ -385761,55 +385697,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h @@ -385827,110 +385763,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: 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/build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -j42 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp +/usr/bin/make -j40 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2025.2/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2025.2/build/basic-dp//CMakeFiles/progress.marks @@ -385942,31 +385878,31 @@ /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" @@ -385974,43 +385910,38 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -386018,41 +385949,39 @@ make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target mdrun_objlib -[ 2%] Built target linearalgebra -[ 2%] Built target options -[ 2%] Built target energyanalysis -[ 2%] Built target scanner +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build [ 0%] Built target internal_rpc_xdr -[ 6%] Built target tng_io_obj +[ 0%] Built target scanner +[ 2%] Built target tng_io_obj +[ 2%] Built target linearalgebra [ 2%] Built target lmfit_objlib -[ 10%] Built target colvars_objlib -[ 10%] Built target thread_mpi +[ 2%] Built target mdrun_objlib +[ 2%] Built target energyanalysis /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +[ 6%] Built target thread_mpi +[ 6%] Built target options make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 12%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 10%] Built target colvars_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 12%] Built target gmx_objlib -[ 14%] Built target pulling +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 12%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -386060,17 +385989,24 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 14%] Built target taskassignment +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 14%] Built target gmx_objlib [ 16%] Built target modularsimulator +[ 16%] Built target release-version-info +[ 14%] Built target taskassignment /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" @@ -386090,38 +386026,38 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[100%] Built target gmxapi +[ 95%] Built target gmx +[ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -[100%] Built target gmx +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [100%] Built target argon-forces-integration [100%] Built target methane-water-integration @@ -386137,452 +386073,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ps.m2p +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/electroneg.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ss.map --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/spc216.gro -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/cb-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-10.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/surface.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ca-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/random.dat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/atom_nom.tbl +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/table6-12.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/ffG53a5.itp +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/GMXRC.zsh @@ -386597,55 +386533,55 @@ -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/context.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/session.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/system.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/md/mdmodule.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/util.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/util/setup.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/topology.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/vector.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/basicdefinitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/simulationstate.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/molecules.h --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/box.h +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/nblib/interactions.h -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10.0.0 -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.10 @@ -386661,108 +386597,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-filter.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genconf.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdrun.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-confrms.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-gyrate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hydorder.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-help.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dielectric.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dssp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-potential.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rotmat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-chi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-densmap.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rama.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-pme_error.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-wham.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-hbond.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-scattering.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-sorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-rmsf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-principal.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-helix.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-vanhove.1 +-- Up-to-date: /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' chrpath -d /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx_mpi /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/bin/gmx_mpi_d chrpath -d /build/reproducible-path/gromacs-2025.2/debian/tmp/usr/lib/*/libgromacs_mpi*.so.* @@ -386790,7 +386726,7 @@ Now scanning "/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc", found 24751 files. Now have 24751 files in total. Removed 0 files due to nonunique device and inode. -Total size is 414082813 bytes or 395 MiB +Total size is 414080464 bytes or 395 MiB Removed 8193 files due to unique sizes from list. 16558 files left. Now eliminating candidates based on first bytes: removed 3534 files from list. 13024 files left. Now eliminating candidates based on last bytes: removed 1806 files from list. 11218 files left. @@ -386801,8814 +386737,8814 @@ Now making symbolic links. creating Making 4404 links. symlinks -r -s -c /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/ -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2024/major/api.rst.txt -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> ../../2024/major/api.rst.txt -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dot_inline_dotgraph_6.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dot_inline_dotgraph_4.svg -> ../html-full/dot_inline_dotgraph_6.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef-members.xhtml -> ../html-full/structt__idef-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_8_dark.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_8_dark.png -> ../html-full/form_8_dark.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_71.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_250.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_71.svg -> ../html-full/inherit_graph_250.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_249.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_106.svg -> ../html-lib/inherit_graph_249.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GridDimensions__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions__coll__graph.svg -> ../html-full/structgmx_1_1GridDimensions__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionflags_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionflags_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionflags_8h__incl.svg -> ../html-full/optionflags_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_661.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_157.svg -> ../html-full/inherit_graph_661.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_595.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> ../html-full/inherit_graph_595.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_h.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> ../html-lib/namespacemembers_func_h.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosed.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderclosed.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderclosed.svg -> ../html-full/folderclosed.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000081.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000166_000082.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000165_000081.xhtml -> ../html-full/dir_000166_000082.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_170.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_707.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_170.svg -> ../html-full/inherit_graph_707.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairSearch-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PairSearch-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PairSearch-members.xhtml -> ../html-full/classgmx_1_1PairSearch-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000080_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000081_000002.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000080_000002.xhtml -> ../html-lib/dir_000081_000002.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_247.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1123.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_247.svg -> ../html-full/inherit_graph_1123.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fft_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fft_8h__incl.svg -> ../html-full/fft_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextLineWrapper-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper-members.xhtml -> ../html-full/classgmx_1_1TextLineWrapper-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1test_1_1TestSystem__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1test_1_1TestSystem__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1test_1_1TestSystem__coll__graph.svg -> ../html-full/structgmx_1_1test_1_1TestSystem__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringOption__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringOption__inherit__graph.svg -> ../html-full/classgmx_1_1StringOption__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_4.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_25.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_4.svg -> ../html-full/inherit_graph_25.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1DataFileInfo-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1DataFileInfo-members.xhtml -> ../html-full/structgmx_1_1DataFileInfo-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetTimeStep.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetTimeStep.xhtml -> ../html-lib/classgmx_1_1SetTimeStep.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> ../html-lib/structgmx_1_1BenchmarkSystem.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__coll__graph.svg -> ../html-full/classgmx_1_1SetStartTime__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structWaterMolecule-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structWaterMolecule-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structWaterMolecule-members.xhtml -> ../html-full/structWaterMolecule-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryFrameWriter-members.xhtml -> ../html-full/classgmx_1_1TrajectoryFrameWriter-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NNPotTopologyPreprocessor-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1NNPotTopologyPreprocessor-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NNPotTopologyPreprocessor-members.xhtml -> ../html-lib/classgmx_1_1NNPotTopologyPreprocessor-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000116_000062.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000117_000063.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000116_000062.xhtml -> ../html-lib/dir_000117_000063.xhtml 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IOptionsContainer__inherit__graph.svg -> ../html-lib/classgmx_1_1IOptionsContainer__inherit__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000129_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000130_000002.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000129_000002.xhtml -> ../html-lib/dir_000130_000002.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileIOError-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileIOError-members.xhtml -> ../html-full/classgmx_1_1FileIOError-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg -> ../html-full/classgmx_1_1AbstractOptionSectionHandle__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_22.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_35.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_22.png -> ../html-full/form_35.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000004_000092.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000004_000093.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000004_000092.xhtml -> ../html-lib/dir_000004_000093.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/valuestore_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/valuestore_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/valuestore_8h__incl.svg -> ../html-full/valuestore_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ListOfLists-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ListOfLists-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ListOfLists-members.xhtml -> ../html-full/classgmx_1_1ListOfLists-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_164.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_691.svg -changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_af3696197bf82a93bf282a2e5bb38332.xhtml -> ../html-full/dir_af3696197bf82a93bf282a2e5bb38332.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_69.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_243.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_69.svg -> ../html-full/inherit_graph_243.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000120_000007.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000121_000007.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000120_000007.xhtml -> ../html-lib/dir_000121_000007.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IdentityFormatter.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IdentityFormatter.xhtml -> ../html-full/classgmx_1_1IdentityFormatter.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ifunc_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ifunc_8h__incl.svg -changed: 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../html-lib/dir_000012_000002.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__pbc-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__pbc-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__pbc-members.xhtml -> ../html-full/structt__pbc-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_32.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_138.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_32.svg -> ../html-full/inherit_graph_138.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__excl__t.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__excl__t.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__excl__t.xhtml -> ../html-full/structgmx_1_1nbnxn__excl__t.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> ../html-full/classgmx_1_1FileNameOptionManager-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_hd.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tab_hd.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tab_hd.png -> ../html-full/tab_hd.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPartialDeserializedTprFile-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPartialDeserializedTprFile-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structPartialDeserializedTprFile-members.xhtml -> ../html-full/structPartialDeserializedTprFile-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionTemplate__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionTemplate__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionTemplate__inherit__graph.svg -> ../html-full/classgmx_1_1OptionTemplate__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_30.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_60.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_30.png -> ../html-full/form_60.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabulatednormaldistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/tabulatednormaldistribution_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/tabulatednormaldistribution_8h__incl.svg -> ../html-full/tabulatednormaldistribution_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> ../html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_255.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1152.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_255.svg -> ../html-full/inherit_graph_1152.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_x.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_x.xhtml -changed: 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../html-lib/analysissettings_8h.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__domdec__constraints__t.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx__domdec__constraints__t.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__domdec__constraints__t.xhtml -> ../html-lib/structgmx__domdec__constraints__t.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_68.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_242.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_68.svg -> ../html-full/inherit_graph_242.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000073_000168.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000074_000169.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000073_000168.xhtml -> ../html-full/dir_000074_000169.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_3.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_24.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_3.svg -> ../html-full/inherit_graph_24.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_38.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_147.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_38.svg -> ../html-full/inherit_graph_147.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pbcenums_8h.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/pbcenums_8h.xhtml -> ../html-lib/pbcenums_8h.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionListHandle-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structInteractionListHandle-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structInteractionListHandle-members.xhtml -> ../html-full/structInteractionListHandle-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_205.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_962.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_205.svg -> ../html-full/inherit_graph_962.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_201.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_958.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_201.svg -> ../html-full/inherit_graph_958.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_16.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_16.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_16.png -> ../html-full/form_16.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64Fast__inherit__graph.svg -> ../html-full/classgmx_1_1ThreeFry2x64Fast__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef.xhtml -> ../html-full/structt__idef.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -> ../html-full/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__im__ei__t-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1nbnxn__im__ei__t-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1nbnxn__im__ei__t-members.xhtml -> ../html-full/structgmx_1_1nbnxn__im__ei__t-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000029_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000029_000002.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000029_000002.xhtml -> ../html-full/dir_000029_000002.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_21.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_34.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_21.png -> ../html-full/form_34.png -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_53.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_177.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_53.svg -> ../html-full/inherit_graph_177.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_126.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_517.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_126.svg -> ../html-full/inherit_graph_517.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFrameConverter__inherit__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter__inherit__graph.svg -> ../html-full/classgmx_1_1IFrameConverter__inherit__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionsbehavior_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ioptionsbehavior_8h__dep__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/ioptionsbehavior_8h__dep__incl.svg -> ../html-lib/ioptionsbehavior_8h__dep__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setatoms_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setatoms_8h__incl.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setatoms_8h__incl.svg -> ../html-full/setatoms_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structMoleculeBlockIndices.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculeBlockIndices.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structMoleculeBlockIndices.xhtml -> ../html-full/structMoleculeBlockIndices.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000073_000081.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000074_000082.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000073_000081.xhtml -> ../html-full/dir_000074_000082.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ConvertTprInfo.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ConvertTprInfo.xhtml -> ../html-full/classgmx_1_1ConvertTprInfo.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000067_000007.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000068_000007.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000067_000007.xhtml -> ../html-lib/dir_000068_000007.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IFrameConverter.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IFrameConverter.xhtml -> ../html-full/classgmx_1_1IFrameConverter.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError-members.xhtml -> ../html-full/classgmx_1_1MissingElementConnectionError-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__idef__coll__graph.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__idef__coll__graph.svg -> ../html-full/structt__idef__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__enerdata__t-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__enerdata__t-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__enerdata__t-members.xhtml -> ../html-full/structgmx__enerdata__t-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/histogram_8h.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h.xhtml -> ../html-lib/histogram_8h.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_161.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_678.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_161.svg -> ../html-full/inherit_graph_678.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1OutputRequirements-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OutputRequirements-members.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1OutputRequirements-members.xhtml -> ../html-full/structgmx_1_1OutputRequirements-members.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineparser_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineparser_8h.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlineparser_8h.xhtml -> ../html-lib/cmdlineparser_8h.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000169.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000146_000170.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000145_000169.xhtml -> ../html-full/dir_000146_000170.xhtml -absolute: 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-changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> all_1d.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> ../../html-full/search/mag_d.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_a.js -> ../../html-full/search/enums_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_b.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_11.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> ../../html-full/search/groups_11.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_3.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> ../../html-full/search/pages_3.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> ../../html-full/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml -> ../html-full/classgmx_1_1KeyValueTreeObjectArrayBuilder-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000041.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000101_000041.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000101_000041.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OptionValueConverterSimple-members.xhtml -> ../html-full/classgmx_1_1OptionValueConverterSimple-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/compare_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/compare_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/compare_8h__incl.svg -> ../html-full/compare_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1StandardInputStream__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StandardInputStream__coll__graph.svg +changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_591.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1113.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_591.svg -> ../html-full/inherit_graph_1113.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomProperties-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classAtomProperties-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classAtomProperties-members.xhtml -> ../html-full/classAtomProperties-members.xhtml +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatch.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structMoleculePatch.xhtml -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structMoleculePatch.xhtml -> ../html-full/structMoleculePatch.xhtml -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_22_dark.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_22_dark.png -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_22_dark.png -> ../html-full/form_22_dark.png -absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> ../../html-full/search/mag_d.svg -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_9.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> ../../html-full/search/pages_9.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_3.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> ../../html-full/search/pages_3.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_8.js -> ../../html-full/search/defines_a.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_11.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> ../../html-full/search/groups_11.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js -absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js -changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js -absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> 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+changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_a.js -> ../../html-lib/search/variables_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_a.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_a.js -> ../../html-lib/search/functions_a.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_6.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_6.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_1.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> ../../html-lib/search/related_1.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_11.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> ../../html-lib/search/enumvalues_11.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_9.js -> ../../html-lib/search/classes_9.js +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PackedJClusterList-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1PackedJClusterList-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PackedJClusterList-members.xhtml -> ../html-full/classgmx_1_1PackedJClusterList-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg -> ../html-full/classgmx_1_1SimulationAlgorithmSetupError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__energyanalysis.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__energyanalysis.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__energyanalysis.svg -> ../html-full/group__module__energyanalysis.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionsection_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionsection_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionsection_8h__incl.svg -> ../html-full/optionsection_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/bench__system_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/bench__system_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/bench__system_8h__incl.svg -> ../html-full/bench__system_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoption_8h.xhtml -> ../html-lib/filenameoption_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000005_000026.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000005_000026.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000005_000026.xhtml -> ../html-lib/dir_000005_000026.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/histogram_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/histogram_8h__incl.svg -> ../html-full/histogram_8h__incl.svg +absolute: 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../html-full/classInteractionDefinitions.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SetStartTime.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime.xhtml -> ../html-lib/classgmx_1_1SetStartTime.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1APIError-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError-members.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1IRestraintPotential-members.xhtml -> ../html-full/classgmx_1_1IRestraintPotential-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ThreeFry2x64General-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ThreeFry2x64General-members.xhtml -> ../html-full/classgmx_1_1ThreeFry2x64General-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000006_000092.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/filenameoptionmanager_8h__incl.svg -> ../html-full/filenameoptionmanager_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg -> ../html-full/dir_a404b2cbf9db2e547ba9696baa2a562b_dep.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000119_000083.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000120_000084.xhtml 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TextLineWrapper.xhtml -> ../html-lib/classgmx_1_1TextLineWrapper.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ProcessFrameConversion__inherit__graph.svg -> ../html-full/classgmx_1_1ProcessFrameConversion__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SimulationSignal.xhtml -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GridDimensions__coll__graph.svg -> ../html-full/structgmx_1_1GridDimensions__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameAverageModule__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AnalysisDataFrameAverageModule__inherit__graph.svg -> ../html-full/classgmx_1_1AnalysisDataFrameAverageModule__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_225.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/futil_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/futil_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/futil_8h__incl.svg -> ../html-full/futil_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SelectionOptionBehavior-members.xhtml -> ../html-full/classgmx_1_1SelectionOptionBehavior-members.xhtml +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_188.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_919.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_188.svg -> ../html-full/inherit_graph_919.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setbox_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setbox_8h.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setbox_8h.xhtml -> ../html-lib/setbox_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision__coll__graph.svg -> ../html-full/classgmx_1_1SetPrecision__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1gmx__cache__protect__t-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1gmx__cache__protect__t-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1gmx__cache__protect__t-members.xhtml 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml -> ../html-full/classgmx_1_1EnumClassSuitsEnumerationArray-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_k.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_k.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_k.xhtml -> ../html-full/namespacemembers_k.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/hip__kernel__utils_8h.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/hip__kernel__utils_8h.xhtml +changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PullCoordExpressionParser.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1PullCoordExpressionParser.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1PullCoordExpressionParser.xhtml -> ../html-lib/classgmx_1_1PullCoordExpressionParser.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000153_000002.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000154_000002.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000153_000002.xhtml -> ../html-lib/dir_000154_000002.xhtml +absolute: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/exponentialdistribution_8h.xhtml -> ../html-lib/exponentialdistribution_8h.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulatorError-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ModularSimulatorError-members.xhtml -> ../html-full/classgmx_1_1ModularSimulatorError-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager__coll__graph.svg -> 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__filenm-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__filenm-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structt__filenm-members.xhtml -> ../html-full/structt__filenm-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_200.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_956.svg +changed: 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/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000009_000083.xhtml -> ../html-lib/dir_000009_000084.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_4.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_4.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_4.png -> ../html-full/form_4.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/closed.png -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/closed.png +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/closed.png -> ../html-full/closed.png +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__localtop__t-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx__localtop__t-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx__localtop__t-members.xhtml -> ../html-full/structgmx__localtop__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml -> ../html-full/classgmx_1_1DiagonalMasker_3_01nR_00_01kernelLayout_00_01KernelLayoutClusterRatio_1_1JSizeEqualsISize_01_4-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_232.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1088.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_232.svg -> ../html-full/inherit_graph_1088.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExceptionInfo.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ExceptionInfo.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1ExceptionInfo.xhtml -> ../html-lib/classgmx_1_1ExceptionInfo.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_213.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_992.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_213.svg -> ../html-full/inherit_graph_992.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_20.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_82.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_20.svg -> ../html-full/inherit_graph_82.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000151_000092.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000152_000093.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000151_000092.xhtml -> ../html-lib/dir_000152_000093.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> ../html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringFormatter.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1StringFormatter.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1StringFormatter.xhtml -> ../html-full/classgmx_1_1StringFormatter.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fixedcapacityvector_8h__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/fixedcapacityvector_8h__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/fixedcapacityvector_8h__incl.svg -> ../html-full/fixedcapacityvector_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetBox-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetBox-members.xhtml -> ../html-full/classgmx_1_1SetBox-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties-members.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionManager-members.xhtml +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager-members.xhtml -> ../html-full/classgmx_1_1FileNameOptionManager-members.xhtml +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/template_8cpp__incl.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/template_8cpp__incl.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/template_8cpp__incl.svg -> ../html-full/template_8cpp__incl.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_131.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_527.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_131.svg -> ../html-full/inherit_graph_527.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1MissingElementConnectionError__inherit__graph.svg -> ../html-full/classgmx_1_1MissingElementConnectionError__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2024/major/api.rst.txt +changed: /build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc/gromacs/html/_sources/release-notes/2025/major/api.rst.txt -> ../../2024/major/api.rst.txt dh_bash-completion -i dh_lintian -i dh_link -i @@ -395644,14 +395580,14 @@ dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.2-1_amd64.deb'. -dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.2-1_amd64.deb'. -dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.2-1_amd64.deb'. dpkg-deb: building package 'gromacs' in '../gromacs_2025.2-1_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2025.2-1_amd64.deb'. dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.2-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.2-1_amd64.deb'. +dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.2-1_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2025.2-1_amd64.deb'. +dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.2-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2025.2-1_amd64.deb'. +dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.2-1_amd64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2025.2-1_amd64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2025.2-1_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -395659,12 +395595,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/2528500/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/2528500/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/2915298 and its subdirectories -I: Current time: Mon Sep 7 11:57:19 -12 2026 -I: pbuilder-time-stamp: 1788825439 +I: removing directory /srv/workspace/pbuilder/2528500 and its subdirectories +I: Current time: Wed Aug 6 08:44:55 +14 2025 +I: pbuilder-time-stamp: 1754419495